(5Z)-5-[(1,3-benzodioxo-5-yl)methylene]-3-methyl-2-[2-(Z)-(3,4,5-trimethoxybenzylideneamino)ethylamino]-3,5-dihydro-4Himidazol-4-one

ID: ALA1081014

Chembl Id: CHEMBL1081014

PubChem CID: 135860191

Max Phase: Preclinical

Molecular Formula: C24H26N4O6

Molecular Weight: 466.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H26N4O6/c1-28-23(29)17(9-15-5-6-18-19(10-15)34-14-33-18)27-24(28)26-8-7-25-13-16-11-20(30-2)22(32-4)21(12-16)31-3/h5-6,9-13H,7-8,14H2,1-4H3,(H,26,27)/b17-9-,25-13+

Standard InChI Key:  DFAOFJULTLAWFO-YDNJPRRHSA-N

Alternative Forms

1. Parent:

   

   ALA1081014

   ---

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: 466.49

Molecular Weight (Monoisotopic): 466.1852

AlogP: 2.32

#Rotatable Bonds: 8

Polar Surface Area: 103.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 2.15

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.31

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