ID: ALA1831000

Max Phase: Preclinical

Molecular Formula: C22H33ClN4

Molecular Weight: 352.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNCc1nccc2c3ccccc3n(CC(C)C)c12.Cl

Standard InChI:  InChI=1S/C22H32N4.ClH/c1-5-25(6-2)14-13-23-15-20-22-19(11-12-24-20)18-9-7-8-10-21(18)26(22)16-17(3)4;/h7-12,17,23H,5-6,13-16H2,1-4H3;1H

Standard InChI Key:  RIWMXQIHCGFYNE-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: 352.53

Molecular Weight (Monoisotopic): 352.2627

AlogP: 4.28

#Rotatable Bonds: 9

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: 8.98

CX LogP: 3.71

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.98

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