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

ID: ALA5200847

Chembl Id: CHEMBL5200847

PubChem CID: 11057252

Max Phase: Preclinical

Molecular Formula: C18H11BrN2O

Molecular Weight: 271.30

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Br-]

Standard InChI:  InChI=1S/C18H10N2O.BrH/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20;/h1-10H;1H

Standard InChI Key:  XYLJZCJSMQFMJJ-UHFFFAOYSA-N

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNA (609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 271.30Molecular Weight (Monoisotopic): 271.0866AlogP: 3.14#Rotatable Bonds:
Polar Surface Area: 36.74Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.25CX Basic pKa: CX LogP: 0.38CX LogD: 0.38
Aromatic Rings: 4Heavy Atoms: 21QED Weighted: 0.43Np Likeness Score: 1.19

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