ID: ALA1831019

Max Phase: Preclinical

Molecular Formula: C29H39ClN4

Molecular Weight: 442.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12.Cl

Standard InChI:  InChI=1S/C29H38N4.ClH/c1-3-32(4-2)21-11-10-19-30-23-27-29-26(18-20-31-27)25-16-8-9-17-28(25)33(29)22-12-15-24-13-6-5-7-14-24;/h5-9,13-14,16-18,20,30H,3-4,10-12,15,19,21-23H2,1-2H3;1H

Standard InChI Key:  YJJZSEVACMCBII-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: 442.65

Molecular Weight (Monoisotopic): 442.3096

AlogP: 6.03

#Rotatable Bonds: 13

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: 5.50

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.80

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