4-(Diphenylmethoxy)-N-[(1SR,2RS)-2-phenylcyclopropyl]piperidine-1-carboxamide

ID: ALA3114617

PubChem CID: 76332322

Max Phase: Preclinical

Molecular Formula: C28H30N2O2

Molecular Weight: 426.56

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(OC(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C28H30N2O2/c31-28(29-26-20-25(26)21-10-4-1-5-11-21)30-18-16-24(17-19-30)32-27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2,(H,29,31)/t25-,26+/m1/s1

Standard InChI Key:  WOVTZPLNPZVRAZ-FTJBHMTQSA-N

Molfile:  

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M  END

Associated Targets(Human)

EPHX2 Tchem Epoxide hydratase (3844 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ephx2 Epoxide hydrolase 2 (342 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: 426.56Molecular Weight (Monoisotopic): 426.2307AlogP: 5.52#Rotatable Bonds: 6
Polar Surface Area: 41.57Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 4.74CX LogD: 4.74
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.56Np Likeness Score: -0.67

References

1. Takai K, Nakajima T, Takanashi Y, Sone T, Nariai T, Chiyo N, Nakatani S, Ishikawa C, Yamaguchi N, Fujita K, Yamada K..  (2014)  Structure-based optimization of cyclopropyl urea derivatives as potent soluble epoxide hydrolase inhibitors for potential decrease of renal injury without hypotensive action.,  22  (5): [PMID:24530032] [10.1016/j.bmc.2014.01.040]

Source