ID: ALA2402394

Max Phase: Preclinical

Molecular Formula: C21H19BrN2

Molecular Weight: 299.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21.[Br-]

Standard InChI:  InChI=1S/C21H19N2.BrH/c1-2-13-23-20-11-7-6-10-18(20)19-12-14-22(16-21(19)23)15-17-8-4-3-5-9-17;/h2-12,14,16H,1,13,15H2;1H/q+1;/p-1

Standard InChI Key:  PWSQGMJFUDRGAD-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: 299.40

Molecular Weight (Monoisotopic): 299.1543

AlogP: 4.32

#Rotatable Bonds: 4

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: 0.61

CX LogD: 0.61

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -0.39

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