ID: ALA3400993

Max Phase: Preclinical

Molecular Formula: C25H24O7

Molecular Weight: 436.46

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cccc(COc2ccc(C(=O)O)c(OC(CCC(=O)O)c3ccccc3)c2)c1

Standard InChI:  InChI=1S/C25H24O7/c1-30-19-9-5-6-17(14-19)16-31-20-10-11-21(25(28)29)23(15-20)32-22(12-13-24(26)27)18-7-3-2-4-8-18/h2-11,14-15,22H,12-13,16H2,1H3,(H,26,27)(H,28,29)

Standard InChI Key:  RGBWVONKBMZHKJ-UHFFFAOYSA-N

Associated Targets(non-human)

Endothelin receptor ET-A 1158 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: 436.46Molecular Weight (Monoisotopic): 436.1522AlogP: 4.96#Rotatable Bonds: 11
Polar Surface Area: 102.29Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.49CX Basic pKa: CX LogP: 4.67CX LogD: -1.62
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.44Np Likeness Score: -0.15

References

1. Cai J, Liu L, Hong KH, Wang P, Li L, Cao M, Sun C, Wu X, Zong X, Chen J, Ji M..  (2015)  Discovery of phenoxybutanoic acid derivatives as potent endothelin antagonists with antihypertensive activity.,  23  (4): [PMID:25614116] [10.1016/j.bmc.2015.01.003]

Source