(5Z)-5-(1,3-Benzodioxol-5-ylmethylidene)-2-(pyridin-2-ylamino)-3,5-dihydro-4H-imidazol-4-one

ID: ALA5206744

Chembl Id: CHEMBL5206744

PubChem CID: 168295401

Max Phase: Preclinical

Molecular Formula: C16H12N4O3

Molecular Weight: 308.30

Names and Identifiers

Canonical SMILES:  O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C16H12N4O3/c21-15-11(7-10-4-5-12-13(8-10)23-9-22-12)18-16(20-15)19-14-3-1-2-6-17-14/h1-8H,9H2,(H2,17,18,19,20,21)/b11-7-

Standard InChI Key:  QCTMVDQWYGRUJK-XFFZJAGNSA-N

Alternative Forms

1. Parent:

   

   ALA5206744

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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: 308.30

Molecular Weight (Monoisotopic): 308.0909

AlogP: 1.75

#Rotatable Bonds: 2

Polar Surface Area: 84.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 4.20

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.61

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