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

ID: ALA1082136

Chembl Id: CHEMBL1082136

PubChem CID: 135860193

Max Phase: Preclinical

Molecular Formula: C22H22N4O5

Molecular Weight: 422.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H22N4O5/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/h2-5,8-10,23H,6-7,11-13H2,1H3,(H,24,25)/b16-8-

Standard InChI Key:  DEENVJLZCAERPT-PXNMLYILSA-N

Alternative Forms

1. Parent:

   

   ALA1082136

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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: 422.44

Molecular Weight (Monoisotopic): 422.1590

AlogP: 1.69

#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: 7.40

CX LogP: 1.86

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.48

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