ID: ALA1831014

Max Phase: Preclinical

Molecular Formula: C26H32Cl2N4

Molecular Weight: 435.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCNCc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12.Cl

Standard InChI:  InChI=1S/C26H31ClN4.ClH/c1-3-30(4-2)16-8-14-28-18-24-26-23(13-15-29-24)22-11-5-6-12-25(22)31(26)19-20-9-7-10-21(27)17-20;/h5-7,9-13,15,17,28H,3-4,8,14,16,18-19H2,1-2H3;1H

Standard InChI Key:  RFOZRKBRSXSYRC-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: 435.02

Molecular Weight (Monoisotopic): 434.2237

AlogP: 5.71

#Rotatable Bonds: 10

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: 4.86

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.28

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