N-{3-[(6-hydroxy-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl}benzamide

ID: ALA3719083

Chembl Id: CHEMBL3719083

PubChem CID: 58965363

Max Phase: Preclinical

Molecular Formula: C23H19N3O3S

Molecular Weight: 417.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc(O)cc2s1

Standard InChI:  InChI=1S/C23H19N3O3S/c27-17-11-12-18-20(13-17)30-23(25-18)26-21(28)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19,27H,14H2,(H,24,29)(H,25,26,28)

Standard InChI Key:  LFLCPJKSGMGJCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719083

   N-[3-[(6-hydroxy-1,3-benzothiazol-2-yl)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: 417.49

Molecular Weight (Monoisotopic): 417.1147

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 91.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.90

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.41

References

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

Source

Source(1):

• Patent Bioactivity Data