ID: ALA1831005

Max Phase: Preclinical

Molecular Formula: C24H29ClN4

Molecular Weight: 372.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12.Cl

Standard InChI:  InChI=1S/C24H28N4.ClH/c1-27(2)16-8-14-25-17-22-24-21(13-15-26-22)20-11-6-7-12-23(20)28(24)18-19-9-4-3-5-10-19;/h3-7,9-13,15,25H,8,14,16-18H2,1-2H3;1H

Standard InChI Key:  JPENEXDASAMASU-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: 372.52

Molecular Weight (Monoisotopic): 372.2314

AlogP: 4.28

#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: 3.54

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.81

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