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

ID: ALA1082135

Chembl Id: CHEMBL1082135

PubChem CID: 135860192

Max Phase: Preclinical

Molecular Formula: C21H22N4O3

Molecular Weight: 378.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccccc1

Standard InChI:  InChI=1S/C21H22N4O3/c1-25-20(26)17(11-16-7-8-18-19(12-16)28-14-27-18)24-21(25)23-10-9-22-13-15-5-3-2-4-6-15/h2-8,11-12,22H,9-10,13-14H2,1H3,(H,23,24)/b17-11-

Standard InChI Key:  QHBYZNVTKTTXMS-BOPFTXTBSA-N

Alternative Forms

1. Parent:

   

   ALA1082135

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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: 378.43

Molecular Weight (Monoisotopic): 378.1692

AlogP: 1.96

#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: 7.68

CX LogP: 2.23

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -0.57

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