ID: ALA2402406

Max Phase: Preclinical

Molecular Formula: C24H27BrN2

Molecular Weight: 343.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C24H27N2.BrH/c1-2-3-16-25-18-15-22-21-13-7-8-14-23(21)26(24(22)19-25)17-9-12-20-10-5-4-6-11-20;/h4-8,10-11,13-15,18-19H,2-3,9,12,16-17H2,1H3;1H/q+1;/p-1

Standard InChI Key:  MXVULOQBCCPLOQ-UHFFFAOYSA-M

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: 343.49

Molecular Weight (Monoisotopic): 343.2169

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.23

References

1. Zhang G, Cao R, Guo L, Ma Q, Fan W, Chen X, Li J, Shao G, Qiu L, Ren Z..  (2013)  Synthesis and structure--activity relationships of N²-alkylated quaternary β-carbolines as novel antitumor agents.,  65  [PMID:23688697] [10.1016/j.ejmech.2013.04.031]

Source

Source(1):

• Scientific Literature