US8476255, 37

ID: ALA3644952

PubChem CID: 25265315

Max Phase: Preclinical

Molecular Formula: C29H27N3O4S

Molecular Weight: 513.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccs2)cc1OC

Standard InChI:  InChI=1S/C29H27N3O4S/c1-35-25-14-11-20(17-26(25)36-2)16-22(27-8-5-15-37-27)29(34)31-18-19-9-12-21(13-10-19)28(33)32-24-7-4-3-6-23(24)30/h3-17H,18,30H2,1-2H3,(H,31,34)(H,32,33)/b22-16+

Standard InChI Key:  HIRQUAWHKRZMFX-CJLVFECKSA-N

Molfile:  

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  8 29  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3644952

   N-(2-aminophenyl)-4-[[[(Z)-3-(3,4-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoyl]amino]methyl]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: 513.62

Molecular Weight (Monoisotopic): 513.1722

AlogP: 5.46

#Rotatable Bonds: 9

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -1.07

References

1.  (2013)  Histone deacetylase inhibitors, 

Source

Source(1):

• BindingDB Database