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

ID: ALA195456

Chembl Id: CHEMBL195456

PubChem CID: 44402824

Max Phase: Preclinical

Molecular Formula: C26H25NO7

Molecular Weight: 463.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25NO7/c28-23(29)16-33-22-13-7-12-21-20(22)14-15-26(32,24(21)30)17-34-25(31)27(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,24,30,32H,14-17H2,(H,28,29)/t24-,26+/m1/s1

Standard InChI Key:  IJQVCFYGSGMSPC-RSXGOPAZSA-N

Associated Targets(Human)

Cell line (371 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGIR Tclin Prostanoid IP receptor (1280 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGDR Tclin Prostanoid DP receptor (1356 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGFR Tclin Prostanoid FP receptor (687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGER3 Tclin Prostanoid EP3 receptor (1985 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: 463.49Molecular Weight (Monoisotopic): 463.1631AlogP: 3.84#Rotatable Bonds: 7
Polar Surface Area: 116.53Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.53CX Basic pKa: CX LogP: 3.54CX LogD: 0.18
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.49Np Likeness Score: 0.17

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