ID: ALA1831015

Max Phase: Preclinical

Molecular Formula: C27H34Cl2N4

Molecular Weight: 449.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCCNCc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12.Cl

Standard InChI:  InChI=1S/C27H33ClN4.ClH/c1-3-31(4-2)17-8-7-15-29-19-25-27-24(14-16-30-25)23-12-5-6-13-26(23)32(27)20-21-10-9-11-22(28)18-21;/h5-6,9-14,16,18,29H,3-4,7-8,15,17,19-20H2,1-2H3;1H

Standard InChI Key:  UTMYGLMLYSJSBF-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: 449.04

Molecular Weight (Monoisotopic): 448.2394

AlogP: 6.10

#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: 5.37

CX LogD: 0.87

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.22

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