3-(4-(1-ethyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl)phenyl)-N-hydroxyacrylamide

ID: ALA4438671

Chembl Id: CHEMBL4438671

PubChem CID: 130227480

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cnc(-c2ccc(OC)cc2)c1-c1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C21H21N3O3/c1-3-24-14-22-20(16-9-11-18(27-2)12-10-16)21(24)17-7-4-15(5-8-17)6-13-19(25)23-26/h4-14,26H,3H2,1-2H3,(H,23,25)/b13-6+

Standard InChI Key:  JRABOCDIAYUFQB-AWNIVKPZSA-N

Alternative Forms

1. Parent:

   

   ALA4438671

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: 5.23

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.58

References

1. Sangwan R, Rajan R, Mandal PK..  (2018)  HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.,  158  [PMID:30245394] [10.1016/j.ejmech.2018.08.073]

2. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature