ID: ALA2402391

Max Phase: Preclinical

Molecular Formula: C19H17BrN2

Molecular Weight: 273.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21.[Br-]

Standard InChI:  InChI=1S/C19H17N2.BrH/c1-20-18-10-6-5-9-16(18)17-11-12-21(14-19(17)20)13-15-7-3-2-4-8-15;/h2-12,14H,13H2,1H3;1H/q+1;/p-1

Standard InChI Key:  SQFUBYQTRKJNJY-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: 273.36

Molecular Weight (Monoisotopic): 273.1386

AlogP: 3.67

#Rotatable Bonds: 2

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.12

CX LogD: -0.12

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -0.21

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