ID: ALA1831018

Max Phase: Preclinical

Molecular Formula: C28H37ClN4

Molecular Weight: 428.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12.Cl

Standard InChI:  InChI=1S/C28H36N4.ClH/c1-3-31(4-2)20-11-18-29-22-26-28-25(17-19-30-26)24-15-8-9-16-27(24)32(28)21-10-14-23-12-6-5-7-13-23;/h5-9,12-13,15-17,19,29H,3-4,10-11,14,18,20-22H2,1-2H3;1H

Standard InChI Key:  CGALZPDXCRTVOZ-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: 428.62

Molecular Weight (Monoisotopic): 428.2940

AlogP: 5.64

#Rotatable Bonds: 12

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: 9.97

CX LogP: 4.99

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.85

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