ID: ALA2402399

Max Phase: Preclinical

Molecular Formula: C25H21BrN2

Molecular Weight: 349.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  [Br-].c1ccc(Cn2c3ccccc3c3cc[n+](Cc4ccccc4)cc32)cc1

Standard InChI:  InChI=1S/C25H21N2.BrH/c1-3-9-20(10-4-1)17-26-16-15-23-22-13-7-8-14-24(22)27(25(23)19-26)18-21-11-5-2-6-12-21;/h1-16,19H,17-18H2;1H/q+1;/p-1

Standard InChI Key:  AJTUSARUEKTBIZ-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: 349.46

Molecular Weight (Monoisotopic): 349.1699

AlogP: 5.18

#Rotatable Bonds: 4

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: 1.60

CX LogD: 1.60

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.41

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