US8476255, 101

ID: ALA3647949

Chembl Id: CHEMBL3647949

PubChem CID: 25263932

Max Phase: Preclinical

Molecular Formula: C22H25N3O4

Molecular Weight: 395.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCNC(=O)NC(=O)/C(=C/c1ccccc1)c1ccccc1)NO

Standard InChI:  InChI=1S/C22H25N3O4/c26-20(25-29)14-8-3-9-15-23-22(28)24-21(27)19(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,16,29H,3,8-9,14-15H2,(H,25,26)(H2,23,24,27,28)/b19-16+

Standard InChI Key:  YBCCWUFALLZBCH-KNTRCKAVSA-N

Alternative Forms

1. Parent:

   

   ALA3647949

   6-[[(E)-2,3-diphenylprop-2-enoyl]carbamoylamino]-N-hydroxyhexanamide

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: 395.46

Molecular Weight (Monoisotopic): 395.1845

AlogP: 3.12

#Rotatable Bonds: 9

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.17

Np Likeness Score: -0.51

References

1.  (2013)  Histone deacetylase inhibitors, 

Source

Source(1):

• BindingDB Database