(5Z)-5-[(1,3-benzodioxo-5-yl)methylene]-3-methyl-2-[(2-aminoethyl)amino]-3,5-dihydro-4H-imidazol-4-one hydrochloride

ID: ALA1081243

Chembl Id: CHEMBL1081243

PubChem CID: 135860182

Max Phase: Preclinical

Molecular Formula: C14H17ClN4O3

Molecular Weight: 288.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN.Cl

Standard InChI:  InChI=1S/C14H16N4O3.ClH/c1-18-13(19)10(17-14(18)16-5-4-15)6-9-2-3-11-12(7-9)21-8-20-11;/h2-3,6-7H,4-5,8,15H2,1H3,(H,16,17);1H/b10-6-;

Standard InChI Key:  RKFPRUVXFJLWFY-OTUCAILMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 288.31

Molecular Weight (Monoisotopic): 288.1222

AlogP: 0.13

#Rotatable Bonds: 3

Polar Surface Area: 89.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.76

CX LogP: 0.07

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.34

References

1. Debdab M, Renault S, Lozach O, Meijer L, Paquin L, Carreaux F, Bazureau JP..  (2010)  Synthesis and preliminary biological evaluation of new derivatives of the marine alkaloid leucettamine B as kinase inhibitors.,  45  (2): [PMID:19879673] [10.1016/j.ejmech.2009.10.009]

Source

Source(1):

• Scientific Literature