N-(3-oxo-3-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino}-1-phenylpropyl)benzamide

ID: ALA3716742

Chembl Id: CHEMBL3716742

PubChem CID: 47776209

Max Phase: Preclinical

Molecular Formula: C21H20N4O3S

Molecular Weight: 408.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nccs1

Standard InChI:  InChI=1S/C21H20N4O3S/c26-18(23-14-19(27)25-21-22-11-12-29-21)13-17(15-7-3-1-4-8-15)24-20(28)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,23,26)(H,24,28)(H,22,25,27)

Standard InChI Key:  BLXRLDWQFVTLLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716742

   N-[3-oxo-3-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]-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: 408.48

Molecular Weight (Monoisotopic): 408.1256

AlogP: 2.76

#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: 2.22

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.62

References

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

Source

Source(1):

• Patent Bioactivity Data