SID17507619

ID: ALA1600649

Chembl Id: CHEMBL1600649

PubChem CID: 3197127

Max Phase: Preclinical

Molecular Formula: C25H25Cl2N3O3S

Molecular Weight: 518.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1C

Standard InChI:  InChI=1S/C25H25Cl2N3O3S/c1-14-6-5-9-19(15(14)2)30(25(33)21-20(26)23(27)34-29-21)22(16-10-12-18(31)13-11-16)24(32)28-17-7-3-4-8-17/h5-6,9-13,17,22,31H,3-4,7-8H2,1-2H3,(H,28,32)

Standard InChI Key:  NBFIEFDNWGLYCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1600649

   4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-1,2-thiazole-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.47

Molecular Weight (Monoisotopic): 517.0994

AlogP: 6.22

#Rotatable Bonds: 6

Polar Surface Area: 82.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 6.57

CX LogD: 6.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays