ID: ALA4858078

Max Phase: Preclinical

Molecular Formula: C17H12N2O6

Molecular Weight: 340.29

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc([N+](=O)[O-])ccc32)cc1

Standard InChI:  InChI=1S/C17H12N2O6/c20-16(21)11-3-1-10(2-4-11)9-18-14-6-5-13(19(24)25)7-12(14)8-15(18)17(22)23/h1-8H,9H2,(H,20,21)(H,22,23)

Standard InChI Key:  URGPYVZYECTZCO-UHFFFAOYSA-N

Associated Targets(non-human)

Pannexin-1 37 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 340.29Molecular Weight (Monoisotopic): 340.0695AlogP: 2.99#Rotatable Bonds: 5
Polar Surface Area: 122.67Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.30CX Basic pKa: CX LogP: 3.20CX LogD: -3.28
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.54Np Likeness Score: -1.26

References

1. Crocetti L, Guerrini G, Puglioli S, Giovannoni MP, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Wang J, Dahl G..  (2021)  Design and synthesis of the first indole-based blockers of Panx-1 channel.,  223  [PMID:34174741] [10.1016/j.ejmech.2021.113650]

Source