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

ID: ALA1076139

Chembl Id: CHEMBL1076139

PubChem CID: 135860199

Max Phase: Preclinical

Molecular Formula: C21H21ClN4O3

Molecular Weight: 412.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H21ClN4O3/c1-26-20(27)17(10-15-4-7-18-19(11-15)29-13-28-18)25-21(26)24-9-8-23-12-14-2-5-16(22)6-3-14/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,24,25)/b17-10-

Standard InChI Key:  NEFDGBYIVWXVMI-YVLHZVERSA-N

Alternative Forms

1. Parent:

   

   ALA1076139

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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: 412.88

Molecular Weight (Monoisotopic): 412.1302

AlogP: 2.62

#Rotatable Bonds: 6

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 2.84

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.74

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