2-Benzyl-1-methyl-beta-carbolinium bromide

ID: ALA1164634

Chembl Id: CHEMBL1164634

PubChem CID: 46907570

Max Phase: Preclinical

Molecular Formula: C19H17BrN2

Molecular Weight: 273.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccccc1.[Br-]

Standard InChI:  InChI=1S/C19H16N2.BrH/c1-14-19-17(16-9-5-6-10-18(16)20-19)11-12-21(14)13-15-7-3-2-4-8-15;/h2-12H,13H2,1H3;1H

Standard InChI Key:  SIMGWIUMIUDEPZ-UHFFFAOYSA-N

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

Calculated Properties

Molecular Weight: 273.36

Molecular Weight (Monoisotopic): 273.1386

AlogP: 3.97

#Rotatable Bonds: 2

Polar Surface Area: 19.67

Molecular Species: NEUTRAL

HBA: ┄

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.93

CX Basic pKa: ┄

CX LogP: -0.68

CX LogD: -0.68

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: 0.28

References

1. Cao R, Guan X, Shi B, Chen Z, Ren Z, Peng W, Song H..  (2010)  Design, synthesis and 3D-QSAR of beta-carboline derivatives as potent antitumor agents.,  45  (6): [PMID:20304536] [10.1016/j.ejmech.2010.02.036]

2. Gooyit M, Tricoche N, Javor S, Lustigman S, Janda KD..  (2015)  Exploiting the Polypharmacology of ß-Carbolines to Disrupt O. volvulus Molting.,  6  (3): [PMID:25815157] [10.1021/ml500516r]

Source

Source(1):

• Scientific Literature