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

ID: ALA1081757

Chembl Id: CHEMBL1081757

PubChem CID: 135860185

Max Phase: Preclinical

Molecular Formula: C22H20N4O5

Molecular Weight: 420.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H20N4O5/c1-26-21(27)16(8-14-2-4-17-19(9-14)30-12-28-17)25-22(26)24-7-6-23-11-15-3-5-18-20(10-15)31-13-29-18/h2-5,8-11H,6-7,12-13H2,1H3,(H,24,25)/b16-8-,23-11+

Standard InChI Key:  TZZQSURAGPGEIF-OCMAHPOISA-N

Alternative Forms

1. Parent:

   

   ALA1081757

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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: 420.43

Molecular Weight (Monoisotopic): 420.1434

AlogP: 2.02

#Rotatable Bonds: 5

Polar Surface Area: 93.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.04

CX LogP: 2.25

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.45

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