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Compounds
ALA2179368

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

ID: ALA2179368

Chembl Id: CHEMBL2179368

PubChem CID: 71459123

Max Phase: Preclinical

Molecular Formula: C25H47O5P

Molecular Weight: 458.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C25H47O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21-31(27,29-4)30-22(2)24(23)25(26)28-3/h23H,5-21H2,1-4H3/t23-,31+/m1/s1

Standard InChI Key: LREDRRZRDNXREO-IPBJYNAHSA-N

Alternative Forms

Parent:

ALA2179368
methyl (2S,5R)-5-hexadecyl-2-methoxy-7-methyl-2-oxo-4,5-dihydro-3H-1,2lambda5-oxaphosphepine-6-carboxylate

Associated Targets(Human)

PNLIP Tclin Pancreatic lipase (198 Activities)

Discover Target: PNLIP

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

Associated Targets(non-human)

LIPF Gastric triacylglycerol lipase (84 Activities)

Discover Target: LIPF

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

PNLIPRP2 Pancreatic lipase-related protein 2 (70 Activities)

Discover Target: PNLIPRP2

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

POSSIBLE LYSOPHOSPHOLIPASE (22 Activities)

Explore this target

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

CUT1 Cutinase 1 (30 Activities)

Discover Target: CUT1

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 458.62	Molecular Weight (Monoisotopic): 458.3161	AlogP: 8.18	#Rotatable Bonds: 17
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: 7.21	CX LogD: 7.21
Aromatic Rings: ┄	Heavy Atoms: 31	QED Weighted: 0.12	Np Likeness Score: 0.26

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

Source(1):

Scientific Literature