N-hydroxy-3-(4-(2-methyl-1-phenylprop-1-enyl)phenyl)acrylamide

ID: ALA3794127

Chembl Id: CHEMBL3794127

PubChem CID: 127031793

Max Phase: Preclinical

Molecular Formula: C19H19NO2

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=C(c1ccccc1)c1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C19H19NO2/c1-14(2)19(16-6-4-3-5-7-16)17-11-8-15(9-12-17)10-13-18(21)20-22/h3-13,22H,1-2H3,(H,20,21)/b13-10+

Standard InChI Key:  UBGPYMQSNFSBLU-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA3794127

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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: 293.37

Molecular Weight (Monoisotopic): 293.1416

AlogP: 4.05

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: 0.10

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]

Source

Source(1):

• Scientific Literature