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(+/-)-trans-Methyl 5-Dodecyl-2-methoxy-7-methyl-2,3,4,5-tetrahydro-1,2-oxaphosphepine-6-carboxylate 2-Oxide

ID: ALA2179370

Chembl Id: CHEMBL2179370

PubChem CID: 71455492

Max Phase: Preclinical

Molecular Formula: C21H39O5P

Molecular Weight: 402.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCC[C@@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC

Standard InChI: InChI=1S/C21H39O5P/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-27(23,25-4)26-18(2)20(19)21(22)24-3/h19H,5-17H2,1-4H3/t19-,27+/m1/s1

Standard InChI Key: ZWCSIELZWHDDDD-WINIVTDRSA-N

Parent:

ALA2179370
methyl (2S,5R)-5-dodecyl-2-methoxy-7-methyl-2-oxo-4,5-dihydro-3H-1,2lambda5-oxaphosphepine-6-carboxylate

PNLIP Tclin Pancreatic lipase (198 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LIPF Gastric triacylglycerol lipase (84 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PNLIPRP2 Pancreatic lipase-related protein 2 (70 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POSSIBLE LYSOPHOSPHOLIPASE (22 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CUT1 Cutinase 1 (30 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 402.51	Molecular Weight (Monoisotopic): 402.2535	AlogP: 6.62	#Rotatable Bonds: 13
Polar Surface Area: 61.83	Molecular Species: ┄	HBA: 5	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.53	CX LogD: 5.53
Aromatic Rings: ┄	Heavy Atoms: 27	QED Weighted: 0.20	Np Likeness Score: 0.30

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(1):