5-(2-(3-(1H-benzo[d]imidazol-2-yl)phenyl)hydrazineylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA5279011

Chembl Id: CHEMBL5279011

Max Phase: Preclinical

Molecular Formula: C17H12N6O3

Molecular Weight: 348.32

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(=NNc2cccc(-c3nc4ccccc4[nH]3)c2)C(=O)N1

Standard InChI:  InChI=1S/C17H12N6O3/c24-15-13(16(25)21-17(26)20-15)23-22-10-5-3-4-9(8-10)14-18-11-6-1-2-7-12(11)19-14/h1-8,22H,(H,18,19)(H2,20,21,24,25,26)

Standard InChI Key:  FHKZZINQCMHAGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279011

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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: 348.32

Molecular Weight (Monoisotopic): 348.0971

AlogP: 1.36

#Rotatable Bonds: 3

Polar Surface Area: 128.34

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.66

CX Basic pKa: 5.31

CX LogP: 1.79

CX LogD: 0.44

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.34

References

1. Sharma S, Kumar D, Singh G, Monga V, Kumar B..  (2020)  Recent advancements in the development of heterocyclic anti-inflammatory agents.,  200  [PMID:32485533] [10.1016/j.ejmech.2020.112438]

Source

Source(1):

• Scientific Literature