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

ID: ALA3717424

Chembl Id: CHEMBL3717424

PubChem CID: 58965351

Max Phase: Preclinical

Molecular Formula: C25H22N4O4S

Molecular Weight: 474.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H22N4O4S/c30-18-11-12-19-21(13-18)34-25(28-19)29-23(32)15-26-22(31)14-20(16-7-3-1-4-8-16)27-24(33)17-9-5-2-6-10-17/h1-13,20,30H,14-15H2,(H,26,31)(H,27,33)(H,28,29,32)

Standard InChI Key:  JLWAPCVOOMQYLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717424

   N-[3-[[2-[(6-hydroxy-1,3-benzothiazol-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: 474.54

Molecular Weight (Monoisotopic): 474.1362

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 120.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.76

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.45

References

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

Source

Source(1):

• Patent Bioactivity Data