{(R)-6-[(Diphenylcarbamoyloxy)-methyl]-5-hydroxy-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid

ID: ALA196194

Chembl Id: CHEMBL196194

PubChem CID: 44402774

Max Phase: Preclinical

Molecular Formula: C26H25NO6

Molecular Weight: 447.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O

Standard InChI:  InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-12-22-21(23)15-14-18(25(22)30)16-33-26(31)27(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,25,30H,14-17H2,(H,28,29)/t18-,25+/m1/s1

Standard InChI Key:  FKZZVYKWUODUGT-CJAUYULYSA-N

Associated Targets(Human)

Cell line (371 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 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: 447.49Molecular Weight (Monoisotopic): 447.1682AlogP: 4.72#Rotatable Bonds: 7
Polar Surface Area: 96.30Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.64CX Basic pKa: CX LogP: 4.36CX LogD: 1.03
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.54Np Likeness Score: -0.09

References

1. Hattori K, Tanaka A, Okitsu O, Tabuchi S, Taniguchi K, Nishio M, Koyama S, Higaki M, Seki J, Sakane K..  (2005)  Discovery of diphenylcarbamate derivatives as highly potent and selective IP receptor agonists: orally active prostacyclin mimetics. Part 3.,  15  (12): [PMID:15914004] [10.1016/j.bmcl.2005.04.047]

Source