9-Methyl-13-oxo-12,13-dihydro-pyrido[1,2-a;3,4-b']diindol-5-ylium bromide

ID: ALA5170134

Chembl Id: CHEMBL5170134

PubChem CID: 155663132

Max Phase: Preclinical

Molecular Formula: C19H13BrN2O

Molecular Weight: 285.33

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-]

Standard InChI:  InChI=1S/C19H12N2O.BrH/c1-11-6-7-15-14(10-11)12-8-9-21-16-5-3-2-4-13(16)19(22)18(21)17(12)20-15;/h2-10H,1H3;1H

Standard InChI Key:  BLHZNNPOBAIPAQ-UHFFFAOYSA-N

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: 285.33

Molecular Weight (Monoisotopic): 285.1022

AlogP: 3.45

#Rotatable Bonds: ┄

Polar Surface Area: 36.74

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.40

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: 0.94

References

1. Wang X, Qiu H, Yang N, Xie H, Liang W, Lin J, Zhu H, Zhou Y, Wang N, Tan X, Zhou J, Cui W, Teng D, Wang J, Liang H..  (2022)  Fascaplysin derivatives binding to DNA via unique cationic five-ring coplanar backbone showed potent antimicrobial/antibiofilm activity against MRSA in vitro and in vivo.,  230  [PMID:35007859] [10.1016/j.ejmech.2021.114099]

Source

Source(1):

• Scientific Literature