9-chloro-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

ID: ALA522424

Chembl Id: CHEMBL522424

PubChem CID: 10423613

Max Phase: Preclinical

Molecular Formula: C15H13ClO3

Molecular Weight: 276.72

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: CG-10-248 | CG-10-248|CHEMBL522424|SCHEMBL5940140

Canonical SMILES:  CC1(C)CCC2=C(O1)c1cc(Cl)ccc1C(=O)C2=O

Standard InChI:  InChI=1S/C15H13ClO3/c1-15(2)6-5-10-13(18)12(17)9-4-3-8(16)7-11(9)14(10)19-15/h3-4,7H,5-6H2,1-2H3

Standard InChI Key:  RTDZBRHYOPGZAM-UHFFFAOYSA-N

Associated Targets(non-human)

Leptomonas seymouri (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Crithidia fasciculata (29 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: 276.72Molecular Weight (Monoisotopic): 276.0553AlogP: 3.41#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: 3.23CX LogD: 3.23
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.68Np Likeness Score: 1.08

References

1. Paulino M, Alvareda EM, Denis PA, Barreiro EJ, Sperandio da Silva GM, Dubin M, Gastellú C, Aguilera S, Tapia O..  (2008)  Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships.,  43  (10): [PMID:18276039] [10.1016/j.ejmech.2007.12.023]

Source