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

ID: ALA1081242

Chembl Id: CHEMBL1081242

PubChem CID: 135860200

Max Phase: Preclinical

Molecular Formula: C24H28N4O6

Molecular Weight: 468.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H28N4O6/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/h5-6,9-12,25H,7-8,13-14H2,1-4H3,(H,26,27)/b17-9-

Standard InChI Key:  WPMMAGYQFPUGFU-MFOYZWKCSA-N

Alternative Forms

1. Parent:

   

   ALA1081242

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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: 468.51

Molecular Weight (Monoisotopic): 468.2009

AlogP: 1.99

#Rotatable Bonds: 9

Polar Surface Area: 102.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.29

CX LogP: 1.76

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.43

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