ID: ALA1831001

Max Phase: Preclinical

Molecular Formula: C21H31ClN4

Molecular Weight: 338.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cn1c2ccccc2c2ccnc(CNCCCN(C)C)c21.Cl

Standard InChI:  InChI=1S/C21H30N4.ClH/c1-16(2)15-25-20-9-6-5-8-17(20)18-10-12-23-19(21(18)25)14-22-11-7-13-24(3)4;/h5-6,8-10,12,16,22H,7,11,13-15H2,1-4H3;1H

Standard InChI Key:  BWTVBKQYUAXADY-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: 338.50

Molecular Weight (Monoisotopic): 338.2470

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 33.09

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.48

CX LogP: 3.06

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -0.79

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