(5Z)-5-[(1,3-benzodioxo-5-yl)methylene]-3-methyl-2-[{2-(Z)-(2,3-dihydrobenzo[1,4]dioxin-6-yl)methyleneamino}ethylamino]-3,5-dihydro-4H-imidazol-4-one

ID: ALA1081557

Chembl Id: CHEMBL1081557

PubChem CID: 135860187

Max Phase: Preclinical

Molecular Formula: C23H22N4O5

Molecular Weight: 434.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C23H22N4O5/c1-27-22(28)17(10-15-2-4-19-21(11-15)32-14-31-19)26-23(27)25-7-6-24-13-16-3-5-18-20(12-16)30-9-8-29-18/h2-5,10-13H,6-9,14H2,1H3,(H,25,26)/b17-10-,24-13+

Standard InChI Key:  UBZKQJNEULNQDI-IDIIENHSSA-N

Alternative Forms

1. Parent:

   

   ALA1081557

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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: 434.45

Molecular Weight (Monoisotopic): 434.1590

AlogP: 2.06

#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: 6.13

CX LogP: 2.14

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.56

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