ID: ALA1831017

Max Phase: Preclinical

Molecular Formula: C26H33ClN4

Molecular Weight: 400.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12.Cl

Standard InChI:  InChI=1S/C26H32N4.ClH/c1-29(2)18-9-16-27-20-24-26-23(15-17-28-24)22-13-6-7-14-25(22)30(26)19-8-12-21-10-4-3-5-11-21;/h3-7,10-11,13-15,17,27H,8-9,12,16,18-20H2,1-2H3;1H

Standard InChI Key:  PZXRIJLHBPIKQD-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: 400.57

Molecular Weight (Monoisotopic): 400.2627

AlogP: 4.86

#Rotatable Bonds: 10

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: 4.27

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.72

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