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Small Molecules & Compound Libraries
Signaling Pathways
GPCR/G Protein
Oxytocin Receptor
LIT-001 , CAS No.2245072-20-0, Agonist of OT receptor;Agonist of V 1A receptor;Agonist of V 2 receptor

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LIT-001 , CAS No.2245072-20-0, Agonist of OT receptor;Agonist of V 1A receptor;Agonist of V 2 receptor

COA

Grade & Purity:

Moligand™

Cas Number: 2245072-20-0
PubChem CID: 145711714

In stock

Item Number

L611546

Grouped product items
SKU	Size	Availability	Price	Qty
L611546-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
L611546-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,001.90

View related series

Class A GPCR (4138) OT receptor Agonist (12) V1A receptor Agonist (20) V2 receptor Agonist (21)

Basic Description

Synonyms	compound 57;LIT001
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	AGONIST
Mechanism of action	Agonist of OT receptor;Agonist of V 1A receptor;Agonist of V 2 receptor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzodiazepines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzodiazepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzodiazepines
Alternative Parents	Benzamides Pyrrolidinecarboxamides Benzoyl derivatives 1,4-diazepines Thioamides Tertiary carboxylic acid amides Heteroaromatic compounds Azoles Organic carbonic acids and derivatives Amino acids and derivatives Thiocarboxylic acid amides Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzodiazepine - Benzoic acid or derivatives - Benzamide - Pyrrolidine-1-carboxamide - Pyrrolidine carboxylic acid or derivatives - Benzoyl - Para-diazepine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thioamide - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Carbonic acid derivative - Carboxamide group - Amino acid or derivatives - Azacycle - Thiocarboxylic acid amide - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AVPR2 Tclin Vasopressin V2 receptor (1 Activities)

Discover Target: AVPR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OXTR Tclin Oxytocin receptor (3 Activities)

Discover Target: OXTR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

Discover Target: AVPR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OXTR Tclin Oxytocin receptor (1962 Activities)

Discover Target: OXTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)

Discover Target: AVPR1B

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	(2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
INCHI	InChI=1S/C28H33N7O2S/c1-18-14-19(11-12-20(18)15-29-28(37)34-13-7-10-24(34)27(38)32(2)3)26(36)35-17-21-16-30-33(4)25(21)31-22-8-5-6-9-23(22)35/h5-6,8-9,11-12,14,16,24,31H,7,10,13,15,17H2,1-4H3,(H,29,37)/t24-/m0/s1
InChIKey	AOPORIRPXVMWSL-DEOSSOPVSA-N
Smiles	Cc1c(ccc(c1)C(=O)N1Cc2c(Nc3ccccc13)n(nc2)C)CNC(=O)N1CCC[C@H]1C(=S)N(C)C
Isomeric SMILES	CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCC[C@H]5C(=S)N(C)C
PubChem CID	145711714

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	531.700 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	531.242 Da
Monoisotopic Mass	531.242 Da
Topological Polar Surface Area	118.000 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	887.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

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