spiro[3,4,5,6-tetrahydro-2H-benzo[h]chromene-2,1'-cycloheptane]-5,6-dione

ID: ALA177300

Chembl Id: CHEMBL177300

PubChem CID: 44386689

Max Phase: Preclinical

Molecular Formula: C19H20O3

Molecular Weight: 296.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2ccccc2C2=C1CCC1(CCCCCC1)O2

Standard InChI:  InChI=1S/C19H20O3/c20-16-13-7-3-4-8-14(13)18-15(17(16)21)9-12-19(22-18)10-5-1-2-6-11-19/h3-4,7-8H,1-2,5-6,9-12H2

Standard InChI Key:  AGBMMBQTBVNGNJ-UHFFFAOYSA-N

Associated Targets(non-human)

Avian myeloblastosis virus (26 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: 296.37Molecular Weight (Monoisotopic): 296.1412AlogP: 4.07#Rotatable Bonds:
Polar Surface Area: 43.37Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.10CX LogD: 4.10
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.68Np Likeness Score: 0.91

References

1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW..  (1984)  beta-Lapachone: synthesis of derivatives and activities in tumor models.,  27  (8): [PMID:6205152] [10.1021/jm00374a010]

Source