SID17504034

ID: ALA1537847

Chembl Id: CHEMBL1537847

PubChem CID: 12004457

Max Phase: Preclinical

Molecular Formula: C16H13ClN4O3S

Molecular Weight: 376.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1

Standard InChI:  InChI=1S/C16H13ClN4O3S/c17-11-3-1-9(2-4-11)14-10(7-12-15(24)19-16(18)25-12)8-21(20-14)6-5-13(22)23/h1-4,7-8H,5-6H2,(H,22,23)(H2,18,19,24)/b12-7-

Standard InChI Key:  IQHAXELCELAPMH-GHXNOFRVSA-N

Alternative Forms

1. Parent:

   

   ALA1537847

   3-{3-(4-chlorophenyl)-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrazol-1-yl}propanoic acid

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: 376.83

Molecular Weight (Monoisotopic): 376.0397

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 110.57

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.89

CX Basic pKa: 2.89

CX LogP: 1.90

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays