SID14723229

ID: ALA1609476

Chembl Id: CHEMBL1609476

PubChem CID: 3226519

Max Phase: Preclinical

Molecular Formula: C21H21N3O3S2

Molecular Weight: 427.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O

Standard InChI:  InChI=1S/C21H21N3O3S2/c1-14-10-17-12-16(8-9-19(17)24(14)29(2,26)27)18-13-28-21(22-18)23-20(25)11-15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H,22,23,25)

Standard InChI Key:  WURKMBQZYDWJSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1609476

   N-[4-(1-Methanesulfonyl-2-methyl-2,3-dihydro-1H-indol-5-yl)-thiazol-2-yl]-2-phenyl-acetamide

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: 427.55

Molecular Weight (Monoisotopic): 427.1024

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.91

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays