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Olcegepant - ≥98%, high purity , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.204697-65-4, Calcitonin gene-related peptide type 1 receptor antagonist

COA COA
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Item Number
O126666
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O126666-1mg
1mg
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$29.90
O126666-5mg
5mg
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$72.90
O126666-10mg
10mg
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$131.90
O126666-25mg
25mg
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$296.90
O126666-50mg
50mg
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$534.90
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Potent and selective CGRP-1 receptor antagonist

View related series
AMY1 receptor Antagonist (5) CGRP Receptor (24) CGRP receptor Antagonist (11) Class B GPCR (170) GPCR/G Protein (3172) Neuronal Signaling (3320)

Basic Description

Synonyms Olcegepant | BIBN 4096 | BIBN 4096 BS | 1-[3,5-Dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)-piperazine | [R-(R*,S*)]-N-[2-[ [5-Amino-1-[[4-(4-pyridinyl)-1-piperazinyl]carbonyl]pentyl]amino
Specifications & Purity Moligand™, ≥98%
Biochemical and Physiological Mechanisms Olcegepant(BIBN-4096; BIBN-4096BS) inhibits the release and action of Calcitonin Gene-Related Peptide (CGRP).Olcegepant is useful for treatment of acute attacks of migraine. Olcegepant exhibiting a favorable biological profile was selected for initial cl
Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Action Type ANTAGONIST
Mechanism of action Calcitonin gene-related peptide type 1 receptor antagonist
Product Description

Olcegepant(BIBN 4096; BIBN 4096BS) is the first potent and selective non-peptide antagonist of the calcitonin gene-related peptide 1 (CGRP1) receptor(IC50= 0.03 nM).

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organic acids and derivatives
Class Carboxylic acids and derivatives
Subclass Amino acids, peptides, and analogues
Intermediate Tree Nodes Peptides
Direct Parent Dipeptides
Alternative Parents Tyrosine and derivatives  Phenylalanine and derivatives  N-acyl-alpha amino acids and derivatives  N-carbamoyl-alpha amino acids and derivatives  Alpha amino acid amides  N-arylpiperazines  Pyridinylpiperazines  Quinazolines  Amphetamines and derivatives  Piperidinecarboxamides  Dialkylarylamines  O-bromophenols  Pyrimidones  Bromobenzenes  Aminopyridines and derivatives  Fatty amides  Aryl bromides  Heteroaromatic compounds  Tertiary carboxylic acid amides  Ureas  Secondary carboxylic acid amides  Azacyclic compounds  Monoalkylamines  Hydrocarbon derivatives  Organobromides  Carbonyl compounds  Organopnictogen compounds  Organic oxides  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Alpha-dipeptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Pyridinylpiperazine - N-arylpiperazine - Diazanaphthalene - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Quinazoline - 1-piperidinecarboxamide - Piperidinecarboxamide - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halophenol - 2-bromophenol - Aminopyridine - Bromobenzene - Halobenzene - Pyrimidone - Phenol - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Fatty amide - Fatty acyl - Pyrimidine - Piperazine - Piperidine - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Urea - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
External Descriptors Not available

Product Properties

ALogP 3.1

Associated Targets(Human)

CALCA Tclin Calcitonin gene-related peptide 1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
RAMP1 Tclin Receptor activity-modifying protein 1 (0 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
CALCR Tclin Calcitonin receptor (0 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (11 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (1509 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Homo sapiens (32628 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CALCA Tclin Calcitonin gene-related peptide 1 (214 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
RAMP1 Tclin Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (193 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Canis familiaris (36305 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Plasma (328 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
INCHI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N
Smiles C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
Isomeric SMILES C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
Molecular Weight 869.66
Reaxy-Rn 10052724
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10052724&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Solubility DMSO
Molecular Weight 869.600 g/mol
XLogP3 3.100
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 12
Exact Mass 869.205 Da
Monoisotopic Mass 867.207 Da
Topological Polar Surface Area 176.000 Ų
Heavy Atom Count 54
Formal Charge 0
Complexity 1250.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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