N-((4-Chlorophenyl)(phenyl)methyl)-2-(1H-imidozol-1-yl)-N-methylacetamide

ID: ALA5089882

Chembl Id: CHEMBL5089882

PubChem CID: 162640598

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O

Molecular Weight: 339.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H18ClN3O/c1-22(18(24)13-23-12-11-21-14-23)19(15-5-3-2-4-6-15)16-7-9-17(20)10-8-16/h2-12,14,19H,13H2,1H3

Standard InChI Key:  ABNHYFNEPLHVLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5089882

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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: 339.83

Molecular Weight (Monoisotopic): 339.1138

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.72

CX LogP: 3.31

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.48

References

1. Fallica AN, Sorrenti V, D'Amico AG, Salerno L, Romeo G, Intagliata S, Consoli V, Floresta G, Rescifina A, D'Agata V, Vanella L, Pittalà V..  (2021)  Discovery of Novel Acetamide-Based Heme Oxygenase-1 Inhibitors with Potent In Vitro Antiproliferative Activity.,  64  (18.0): [PMID:34472337] [10.1021/acs.jmedchem.1c00633]

Source

Source(1):

• Scientific Literature