ID: ALA330436

Max Phase: Preclinical

Molecular Formula: C16H10O6

Molecular Weight: 298.25

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc2oc3c4ccc(O)cc4oc(=O)c3c2cc1O

Standard InChI:  InChI=1S/C16H10O6/c1-20-13-6-12-9(5-10(13)18)14-15(21-12)8-3-2-7(17)4-11(8)22-16(14)19/h2-6,17-18H,1H3

Standard InChI Key:  ATSGDNORCPKOGR-UHFFFAOYSA-N

Associated Targets(Human)

Creatine kinase M 67 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

Properties

Molecular Weight: 298.25Molecular Weight (Monoisotopic): 298.0477AlogP: 3.11#Rotatable Bonds: 1
Polar Surface Area: 93.04Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.11CX Basic pKa: CX LogP: 2.24CX LogD: 1.77
Aromatic Rings: 4Heavy Atoms: 22QED Weighted: 0.52Np Likeness Score: 1.33

References

1. da Silva AJM, Melo PA, Silva NM, Brito FV, Buarque CD, de Souza DV, Rodrigues VP, Poças ES, Noël F, Albuquerque EX, Costa PR..  (2001)  Synthesis and preliminary pharmacological evaluation of coumestans with different patterns of oxygenation.,  11  (3): [PMID:11212092] [10.1016/s0960-894x(00)00621-1]

Source