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AZD4877 , Kinesin-like protein 1 inhibitor, CAS No.1176760-49-8, Kinesin-like protein 1 inhibitor
Basic Description
Synonyms
N-(3-aminopropyl)-4-methyl-N-[2-methyl-1-[3-methyl-4-oxo-5-(phenylmethyl)-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]benzamide | 1176760-49-8 | DB11671 | Q27074751 | cc-722 | N-(3-amino-propyl)-N-[1-(5-benzyl-3-methyl-4-oxo-4,5-dihydro-isothiazolo[5,4-d]py
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Kinesin-like protein 1 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Toluenes
Intermediate Tree Nodes
Toluamides - p-Toluamides
Direct Parent
N,N-dialkyl-p-toluamides
Alternative Parents
Benzamides Benzoyl derivatives Pyrimidones Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
N,n-dialkyl-p-toluamide - Benzamide - Benzoic acid or derivatives - Benzoyl - Pyrimidone - Pyrimidine - Azole - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
External Descriptors
Not available
Data sources
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.
Associated Targets(Human)
Associated Targets(non-human)
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-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide
INCHI
InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
InChIKey
SMFXSYMLJDHGIE-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C(=NS3)C)C(=O)N2CC4=CC=CC=C4)C(C)C
Isomeric SMILES
CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C(=NS3)C)C(=O)N2CC4=CC=CC=C4)C(C)C
Alternate CAS
1176760-49-8
PubChem CID
10368812
MeSH Entry Terms
AZD 4877;AZD-4877;AZD4877;N-(3-aminopropyl)-N-(1-(5-benzyl-3-methyl-4-oxo-(1,2)thiazolo(5,4-d)pyrimidin-6-yl)-2-methylpropyl)-4-methylbenzamide
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
503.700 g/mol
XLogP3
4.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
9
Exact Mass
503.235 Da
Monoisotopic Mass
503.235 Da
Topological Polar Surface Area
120.000 Ų
Heavy Atom Count
36
Formal Charge
0
Complexity
791.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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