ID: ALA1081221

Max Phase: Preclinical

Molecular Formula: C21H21N5O5

Molecular Weight: 423.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C21H21N5O5/c1-25-20(27)17(10-15-4-7-18-19(11-15)31-13-30-18)24-21(25)23-9-8-22-12-14-2-5-16(6-3-14)26(28)29/h2-7,10-11,22H,8-9,12-13H2,1H3,(H,23,24)/b17-10-

Standard InChI Key:  KABCWHGVLPUOKP-YVLHZVERSA-N

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

Properties

Molecular Weight: 423.43

Molecular Weight (Monoisotopic): 423.1543

AlogP: 1.87

#Rotatable Bonds: 7

Polar Surface Area: 118.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.20

CX LogP: 2.17

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.84

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