(+)-3-(2,6-difluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide

ID: ALA4563407

Chembl Id: CHEMBL4563407

PubChem CID: 155559442

Max Phase: Preclinical

Molecular Formula: C18H17F2N3O2

Molecular Weight: 345.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)c1c(F)cccc1F

Standard InChI:  InChI=1S/C18H17F2N3O2/c1-10(17-12(19)3-2-4-13(17)20)7-16(24)21-9-11-5-6-14-15(8-11)23-18(25)22-14/h2-6,8,10H,7,9H2,1H3,(H,21,24)(H2,22,23,25)

Standard InChI Key:  VDLFVZUKOKPJRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563407

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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: 345.35

Molecular Weight (Monoisotopic): 345.1289

AlogP: 2.94

#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: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.18

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]

2. 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