3-(4-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide

ID: ALA4515677

Chembl Id: CHEMBL4515677

PubChem CID: 155540030

Max Phase: Preclinical

Molecular Formula: C18H18FN3O2

Molecular Weight: 327.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H18FN3O2/c1-11(13-3-5-14(19)6-4-13)8-17(23)20-10-12-2-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)

Standard InChI Key:  CDSPCDXPTKJCFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4515677

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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: 327.36

Molecular Weight (Monoisotopic): 327.1383

AlogP: 2.81

#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: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.33

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