ID: ALA4126744

Max Phase: Preclinical

Molecular Formula: C32H54N4S2

Molecular Weight: 558.95

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C32H54N4S2/c37-29(35-31-17-23-11-24(18-31)13-25(12-23)19-31)33-9-7-5-3-1-2-4-6-8-10-34-30(38)36-32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,1-22H2,(H2,33,35,37)(H2,34,36,38)

Standard InChI Key:  ISJZUYSBXLHSRW-UHFFFAOYSA-N

Associated Targets(Human)

Epoxide hydratase 3844 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Epoxide hydrolase 2 342 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Epoxide hydratase 467 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: 558.95Molecular Weight (Monoisotopic): 558.3790AlogP: 6.97#Rotatable Bonds: 13
Polar Surface Area: 48.12Molecular Species: NEUTRALHBA: 2HBD: 4
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.87CX Basic pKa: CX LogP: 7.20CX LogD: 7.20
Aromatic Rings: 0Heavy Atoms: 38QED Weighted: 0.14Np Likeness Score: -0.44

References

1. Burmistrov V, Morisseau C, Pitushkin D, Karlov D, Fayzullin RR, Butov GM, Hammock BD..  (2018)  Adamantyl thioureas as soluble epoxide hydrolase inhibitors.,  28  (13): [PMID:29803731] [10.1016/j.bmcl.2018.05.024]

Source