7-Methoxy-10H-1-thia-10-aza-cyclopenta[a]fluorene

ID: ALA298947

Chembl Id: CHEMBL298947

PubChem CID: 10422396

Max Phase: Preclinical

Molecular Formula: C15H11NOS

Molecular Weight: 253.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c3c(ccc4ccsc43)c2c1

Standard InChI:  InChI=1S/C15H11NOS/c1-17-10-3-5-13-12(8-10)11-4-2-9-6-7-18-15(9)14(11)16-13/h2-8,16H,1H3

Standard InChI Key:  BQHQXCDFUIJHAM-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Murine-murine hybridoma (mark 3) (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 253.33Molecular Weight (Monoisotopic): 253.0561AlogP: 4.54#Rotatable Bonds: 1
Polar Surface Area: 25.02Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.81CX Basic pKa: CX LogP: 3.81CX LogD: 3.81
Aromatic Rings: 4Heavy Atoms: 18QED Weighted: 0.53Np Likeness Score: -0.51

References

1. Ostrovidov S, Franck P, Joseph D, Martarello L, Kirsch G, Belleville F, Nabet P, Dousset B..  (2000)  Screening of new antioxidant molecules using flow cytometry.,  43  (9): [PMID:10794693] [10.1021/jm991019j]

Source