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

ID: ALA3715546

Chembl Id: CHEMBL3715546

PubChem CID: 58965394

Max Phase: Preclinical

Molecular Formula: C25H22N4O3S

Molecular Weight: 458.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C25H22N4O3S/c30-22(26-16-23(31)29-25-28-19-13-7-8-14-21(19)33-25)15-20(17-9-3-1-4-10-17)27-24(32)18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,26,30)(H,27,32)(H,28,29,31)

Standard InChI Key:  YYPDCTGQRPNJJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715546

   N-[3-[[2-(1,3-benzothiazol-2-ylamino)-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: 458.54

Molecular Weight (Monoisotopic): 458.1413

AlogP: 3.91

#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: 7.77

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.70

References

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

Source

Source(1):

• Patent Bioactivity Data