6,9-dimethyl-2-(m-tolyl)-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium bromide

ID: ALA5176541

Chembl Id: CHEMBL5176541

PubChem CID: 168277358

Max Phase: Preclinical

Molecular Formula: C20H21BrN2

Molecular Weight: 289.40

Names and Identifiers

Canonical SMILES:  Cc1cccc([N+]2=Cc3c(c4cc(C)ccc4n3C)CC2)c1.[Br-]

Standard InChI:  InChI=1S/C20H21N2.BrH/c1-14-5-4-6-16(11-14)22-10-9-17-18-12-15(2)7-8-19(18)21(3)20(17)13-22;/h4-8,11-13H,9-10H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  KTPSYFBTESDIPL-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 289.40

Molecular Weight (Monoisotopic): 289.1699

AlogP: 4.11

#Rotatable Bonds: 1

Polar Surface Area: 7.94

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: 1.70

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.15

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature