ID: ALA2402392

Max Phase: Preclinical

Molecular Formula: C20H19BrN2

Molecular Weight: 287.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H19N2.BrH/c1-2-22-19-11-7-6-10-17(19)18-12-13-21(15-20(18)22)14-16-8-4-3-5-9-16;/h3-13,15H,2,14H2,1H3;1H/q+1;/p-1

Standard InChI Key:  MJYALCMZNWVTBD-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: 287.39

Molecular Weight (Monoisotopic): 287.1543

AlogP: 4.15

#Rotatable Bonds: 3

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: 0.23

CX LogD: 0.23

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -0.49

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