N-hydroxy-3-(2'-(2-(2-methyl-1H-indol-3-yl)vinyl)biphenyl-4-yl)acrylamide

ID: ALA3793310

Chembl Id: CHEMBL3793310

PubChem CID: 127030313

Max Phase: Preclinical

Molecular Formula: C26H22N2O2

Molecular Weight: 394.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C26H22N2O2/c1-18-22(24-8-4-5-9-25(24)27-18)16-15-20-6-2-3-7-23(20)21-13-10-19(11-14-21)12-17-26(29)28-30/h2-17,27,30H,1H3,(H,28,29)/b16-15+,17-12+

Standard InChI Key:  PRMXPZIOPNPPCX-JDWGSQHISA-N

Alternative Forms

1. Parent:

   

   ALA3793310

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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: 394.47

Molecular Weight (Monoisotopic): 394.1681

AlogP: 5.83

#Rotatable Bonds: 5

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -0.05

References

1. Cincinelli R, Zwick V, Musso L, Zuco V, De Cesare M, Zunino F, Simoes-Pires C, Nurisso A, Giannini G, Cuendet M, Dallavalle S..  (2016)  Biphenyl-4-yl-acrylohydroxamic acids: Identification of a novel indolyl-substituted HDAC inhibitor with antitumor activity.,  112  [PMID:26890116] [10.1016/j.ejmech.2016.02.001]

2.  (2016)  7  (12): [10.1039/C6MD00477F]

Source

Source(1):

• Scientific Literature