SID17516646

ID: ALA1393172

Chembl Id: CHEMBL1393172

PubChem CID: 1180624

Max Phase: Preclinical

Molecular Formula: C22H18N4OS

Molecular Weight: 386.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)c1

Standard InChI:  InChI=1S/C22H18N4OS/c1-15-7-5-10-17(13-15)25-22-26-19(16-8-3-2-4-9-16)20(28-22)21(27)24-18-11-6-12-23-14-18/h2-14H,1H3,(H,24,27)(H,25,26)

Standard InChI Key:  IHRKPLHOARWQRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393172

   2-(3-methylanilino)-4-phenyl-N-pyridin-3-yl-1,3-thiazole-5-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: 386.48

Molecular Weight (Monoisotopic): 386.1201

AlogP: 5.51

#Rotatable Bonds: 5

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: 4.36

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays