Methyl 7-Methyl-2-(octadecyloxy)-2,3,4,5-tetrahydro-1,2-oxaphosphepine-6-carboxylate 2-Oxide

ID: ALA2179363

Chembl Id: CHEMBL2179363

PubChem CID: 71462635

Max Phase: Preclinical

Molecular Formula: C26H49O5P

Molecular Weight: 472.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCOP1(=O)CCCC(C(=O)OC)=C(C)O1

Standard InChI:  InChI=1S/C26H49O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-32(28)23-20-21-25(24(2)31-32)26(27)29-3/h4-23H2,1-3H3

Standard InChI Key:  GMUNDLVPWCDUPY-UHFFFAOYSA-N

Associated Targets(Human)

PNLIP Tclin Pancreatic lipase (198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

LIPF Gastric triacylglycerol lipase (84 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PNLIPRP2 Pancreatic lipase-related protein 2 (70 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POSSIBLE LYSOPHOSPHOLIPASE (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CUT1 Cutinase 1 (30 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: 472.65Molecular Weight (Monoisotopic): 472.3318AlogP: 8.72#Rotatable Bonds: 19
Polar Surface Area: 61.83Molecular Species: HBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 7.74CX LogD: 7.74
Aromatic Rings: Heavy Atoms: 32QED Weighted: 0.11Np Likeness Score: 0.22

References

1. Point V, Malla RK, Diomande S, Martin BP, Delorme V, Carriere F, Canaan S, Rath NP, Spilling CD, Cavalier JF..  (2012)  Synthesis and kinetic evaluation of cyclophostin and cyclipostins phosphonate analogs as selective and potent inhibitors of microbial lipases.,  55  (22): [PMID:23095026] [10.1021/jm301216x]

Source