ID: ALA1831013

Max Phase: Preclinical

Molecular Formula: C24H28Cl2N4

Molecular Weight: 406.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCNCc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12.Cl

Standard InChI:  InChI=1S/C24H27ClN4.ClH/c1-28(2)14-6-12-26-16-22-24-21(11-13-27-22)20-9-3-4-10-23(20)29(24)17-18-7-5-8-19(25)15-18;/h3-5,7-11,13,15,26H,6,12,14,16-17H2,1-2H3;1H

Standard InChI Key:  NJQKTSNAFODOMP-UHFFFAOYSA-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: 406.96

Molecular Weight (Monoisotopic): 406.1924

AlogP: 4.93

#Rotatable Bonds: 8

Polar Surface Area: 33.09

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.48

CX LogP: 4.14

CX LogD: 1.99

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.18

References

1. Chen Z, Cao R, Shi B, Guo L, Sun J, Ma Q, Fan W, Song H..  (2011)  Synthesis and biological evaluation of 1,9-disubstituted β-carbolines as potent DNA intercalating and cytotoxic agents.,  46  (10): [PMID:21875764] [10.1016/j.ejmech.2011.08.027]

Source

Source(1):

• Scientific Literature