1-Methyl-2-(4-(trifluoromethyl)benzyl)-9H-pyrido[3,4-b]indol-2-ium bromide

ID: ALA3577746

Chembl Id: CHEMBL3577746

PubChem CID: 122178005

Max Phase: Preclinical

Molecular Formula: C20H16BrF3N2

Molecular Weight: 341.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(C(F)(F)F)cc1.[Br-]

Standard InChI:  InChI=1S/C20H15F3N2.BrH/c1-13-19-17(16-4-2-3-5-18(16)24-19)10-11-25(13)12-14-6-8-15(9-7-14)20(21,22)23;/h2-11H,12H2,1H3;1H

Standard InChI Key:  VINGXNZQFBFRRE-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: 341.36

Molecular Weight (Monoisotopic): 341.1260

AlogP: 4.98

#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: 0.20

CX LogD: 0.20

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.16

References

1. 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