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

ID: ALA4553560

Chembl Id: CHEMBL4553560

PubChem CID: 155510353

Max Phase: Preclinical

Molecular Formula: C19H21N3O3

Molecular Weight: 339.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(C)CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1

Standard InChI:  InChI=1S/C19H21N3O3/c1-12(14-5-3-4-6-17(14)25-2)9-18(23)20-11-13-7-8-15-16(10-13)22-19(24)21-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,23)(H2,21,22,24)

Standard InChI Key:  RLKRHCUJCOWXAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553560

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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: 339.40

Molecular Weight (Monoisotopic): 339.1583

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 86.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.70

CX Basic pKa: ┄

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.08

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