N-{3-[(2-{[5-(methyloxy)[1,3]thiazolo[5,4-b]pyridin-2-yl]amino}-2-oxoethyl)amino]-3-oxo-1-phenylpropyl}benzamide

ID: ALA3717846

Chembl Id: CHEMBL3717846

PubChem CID: 87871296

Max Phase: Preclinical

Molecular Formula: C25H23N5O4S

Molecular Weight: 489.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1

Standard InChI:  InChI=1S/C25H23N5O4S/c1-34-22-13-12-18-24(30-22)35-25(28-18)29-21(32)15-26-20(31)14-19(16-8-4-2-5-9-16)27-23(33)17-10-6-3-7-11-17/h2-13,19H,14-15H2,1H3,(H,26,31)(H,27,33)(H,28,29,32)

Standard InChI Key:  UOKMLEVMPVWQRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717846

   N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-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: 489.56

Molecular Weight (Monoisotopic): 489.1471

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 122.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.58

References

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

Source

Source(1):

• Patent Bioactivity Data