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

ID: ALA5185983

Chembl Id: CHEMBL5185983

PubChem CID: 168282232

Max Phase: Preclinical

Molecular Formula: C19H18BrClN2

Molecular Weight: 309.82

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c1c(n2C)C=[N+](c2ccc(Cl)cc2)CC1.[Br-]

Standard InChI:  InChI=1S/C19H18ClN2.BrH/c1-13-3-8-18-17(11-13)16-9-10-22(12-19(16)21(18)2)15-6-4-14(20)5-7-15;/h3-8,11-12H,9-10H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  BQMSYSWICSSEHP-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: 309.82

Molecular Weight (Monoisotopic): 309.1153

AlogP: 4.46

#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: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.33

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