(5Z)-5-(3-Fluorobenzylidene)-2-phenylamino-3,5-dihydro-4H-imidazol-4-one

ID: ALA5189776

Chembl Id: CHEMBL5189776

PubChem CID: 168278757

Max Phase: Preclinical

Molecular Formula: C16H12FN3O

Molecular Weight: 281.29

Names and Identifiers

Canonical SMILES:  O=C1NC(Nc2ccccc2)=N/C1=C\c1cccc(F)c1

Standard InChI:  InChI=1S/C16H12FN3O/c17-12-6-4-5-11(9-12)10-14-15(21)20-16(19-14)18-13-7-2-1-3-8-13/h1-10H,(H2,18,19,20,21)/b14-10-

Standard InChI Key:  SIELUZOJBTTXGH-UVTDQMKNSA-N

Alternative Forms

1. Parent:

   

   ALA5189776

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.29

Molecular Weight (Monoisotopic): 281.0964

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 53.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.02

CX Basic pKa: 0.85

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.14

References

1. Tahtouh T, Durieu E, Villiers B, Bruyère C, Nguyen TL, Fant X, Ahn KH, Khurana L, Deau E, Lindberg MF, Sévère E, Miege F, Roche D, Limanton E, L'Helgoual'ch JM, Burgy G, Guiheneuf S, Herault Y, Kendall DA, Carreaux F, Bazureau JP, Meijer L..  (2022)  Structure-Activity Relationship in the Leucettine Family of Kinase Inhibitors.,  65  (2.0): [PMID:34928152] [10.1021/acs.jmedchem.1c01141]

Source

Source(1):

• Scientific Literature