ID: ALA1831003

Max Phase: Preclinical

Molecular Formula: C24H37ClN4

Molecular Weight: 380.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCCNCc1nccc2c3ccccc3n(CC(C)C)c12.Cl

Standard InChI:  InChI=1S/C24H36N4.ClH/c1-5-27(6-2)16-10-9-14-25-17-22-24-21(13-15-26-22)20-11-7-8-12-23(20)28(24)18-19(3)4;/h7-8,11-13,15,19,25H,5-6,9-10,14,16-18H2,1-4H3;1H

Standard InChI Key:  GQBSAZOCFDSFBN-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: 380.58

Molecular Weight (Monoisotopic): 380.2940

AlogP: 5.06

#Rotatable Bonds: 11

Polar Surface Area: 33.09

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.35

CX LogP: 4.29

CX LogD: -0.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.88

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