(5Z)-5-[(1,3-benzodioxo-5-yl)methylene]-3-methyl-2-[2-{(1,4-benzodioxin-6-yl)methylamino}ethylamino]-3,5-dihydro-4Himidazol-4-one

ID: ALA1081219

Chembl Id: CHEMBL1081219

PubChem CID: 135860196

Max Phase: Preclinical

Molecular Formula: C23H24N4O5

Molecular Weight: 436.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C23H24N4O5/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/h2-5,10-12,24H,6-9,13-14H2,1H3,(H,25,26)/b17-10-

Standard InChI Key:  BGRIGYBFPYMUJC-YVLHZVERSA-N

Alternative Forms

1. Parent:

   

   ALA1081219

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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: 436.47

Molecular Weight (Monoisotopic): 436.1747

AlogP: 1.73

#Rotatable Bonds: 6

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.43

CX LogP: 1.75

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.59

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