3-(2-chlorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide

ID: ALA4522040

Chembl Id: CHEMBL4522040

PubChem CID: 155542909

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O2

Molecular Weight: 343.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1Cl

Standard InChI:  InChI=1S/C18H18ClN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)

Standard InChI Key:  MBGKKCWLQNYDSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4522040

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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: 343.81

Molecular Weight (Monoisotopic): 343.1088

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 77.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.70

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.28

References

1. Stazi G, Battistelli C, Piano V, Mazzone R, Marrocco B, Marchese S, Louie SM, Zwergel C, Antonini L, Patsilinakos A, Ragno R, Viviano M, Sbardella G, Ciogli A, Fabrizi G, Cirilli R, Strippoli R, Marchetti A, Tripodi M, Nomura DK, Mattevi A, Mai A, Valente S..  (2019)  Development of alkyl glycerone phosphate synthase inhibitors: Structure-activity relationship and effects on ether lipids and epithelial-mesenchymal transition in cancer cells.,  163  [PMID:30576903] [10.1016/j.ejmech.2018.11.050]

Source

Source(1):

• Scientific Literature