ID: ALA1831007

Max Phase: Preclinical

Molecular Formula: C27H35ClN4

Molecular Weight: 414.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12.Cl

Standard InChI:  InChI=1S/C27H34N4.ClH/c1-3-30(4-2)19-11-10-17-28-20-25-27-24(16-18-29-25)23-14-8-9-15-26(23)31(27)21-22-12-6-5-7-13-22;/h5-9,12-16,18,28H,3-4,10-11,17,19-21H2,1-2H3;1H

Standard InChI Key:  LLPSLMCXLGZSCV-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: 414.60

Molecular Weight (Monoisotopic): 414.2783

AlogP: 5.45

#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: 4.77

CX LogD: 0.27

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -0.88

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