US8476255, 33

ID: ALA3644951

PubChem CID: 25265170

Max Phase: Preclinical

Molecular Formula: C31H26ClN3O4

Molecular Weight: 540.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C31H26ClN3O4/c1-39-31(38)23-15-9-20(10-16-23)17-26(24-5-4-6-25(32)18-24)30(37)34-19-21-11-13-22(14-12-21)29(36)35-28-8-3-2-7-27(28)33/h2-18H,19,33H2,1H3,(H,34,37)(H,35,36)/b26-17+

Standard InChI Key:  VSNSPFPIZNAZQJ-YZSQISJMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3644951

   methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(3-chlorophenyl)-3-oxoprop-1-enyl]benzoate

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: 540.02

Molecular Weight (Monoisotopic): 539.1612

AlogP: 5.82

#Rotatable Bonds: 8

Polar Surface Area: 110.52

Molecular Species: NEUTRAL

HBA: 5

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: 5.82

CX LogD: 5.82

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.90

References

1.  (2013)  Histone deacetylase inhibitors, 

Source

Source(1):

• BindingDB Database