ID: ALA1831006

Max Phase: Preclinical

Molecular Formula: C26H33ClN4

Molecular Weight: 400.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12.Cl

Standard InChI:  InChI=1S/C26H32N4.ClH/c1-3-29(4-2)18-10-16-27-19-24-26-23(15-17-28-24)22-13-8-9-14-25(22)30(26)20-21-11-6-5-7-12-21;/h5-9,11-15,17,27H,3-4,10,16,18-20H2,1-2H3;1H

Standard InChI Key:  JIDQEUVUJHEEFV-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: 5.06

#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: 4.25

CX LogD: 1.63

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -0.94

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