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

ID: ALA1081737

Chembl Id: CHEMBL1081737

PubChem CID: 135860189

Max Phase: Preclinical

Molecular Formula: C21H19N5O5

Molecular Weight: 421.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C21H19N5O5/c1-25-20(27)17(10-15-4-7-18-19(11-15)31-13-30-18)24-21(25)23-9-8-22-12-14-2-5-16(6-3-14)26(28)29/h2-7,10-12H,8-9,13H2,1H3,(H,23,24)/b17-10-,22-12+

Standard InChI Key:  GCALWFPYGHRAMO-AUQONHRFSA-N

Alternative Forms

1. Parent:

   

   ALA1081737

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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: 421.41

Molecular Weight (Monoisotopic): 421.1386

AlogP: 2.20

#Rotatable Bonds: 6

Polar Surface Area: 118.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.64

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.83

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