N-[3-({2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl}amino)-3-oxo-1-phenylpropyl]benzamide

ID: ALA3717276

Chembl Id: CHEMBL3717276

PubChem CID: 58965385

Max Phase: Preclinical

Molecular Formula: C22H22N4O3S

Molecular Weight: 422.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(NC(=O)CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)n1

Standard InChI:  InChI=1S/C22H22N4O3S/c1-15-14-30-22(24-15)26-20(28)13-23-19(27)12-18(16-8-4-2-5-9-16)25-21(29)17-10-6-3-7-11-17/h2-11,14,18H,12-13H2,1H3,(H,23,27)(H,25,29)(H,24,26,28)

Standard InChI Key:  WGAMINFNSJCBKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717276

   N-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide

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: 422.51

Molecular Weight (Monoisotopic): 422.1413

AlogP: 3.07

#Rotatable Bonds: 8

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.77

References

1.  (2007)  Tao Kinase Modulators And Method Of Use, 

Source

Source(1):

• Patent Bioactivity Data