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(5S,2R)-Methyl 5-Decyl-2-methoxy-7-methyl-2,3,4,5-tetrahydro-1,2-oxaphosphepine-6-carboxylate 2-Oxide

ID: ALA2380756

Chembl Id: CHEMBL2380756

PubChem CID: 71682923

Max Phase: Preclinical

Molecular Formula: C19H35O5P

Molecular Weight: 374.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C19H35O5P/c1-5-6-7-8-9-10-11-12-13-17-14-15-25(21,23-4)24-16(2)18(17)19(20)22-3/h17H,5-15H2,1-4H3/t17-,25+/m0/s1

Standard InChI Key: NHTZROPHLCBBHP-SSOJOUAXSA-N

Parent:

ALA2380756
methyl (2R,5S)-5-decyl-2-methoxy-7-methyl-2-oxo-4,5-dihydro-3H-1,2lambda5-oxaphosphepine-6-carboxylate

CUT1 Cutinase 1 (30 Activities)

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

Mycobacterium tuberculosis H37Rv (422 Activities)

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

RAW264.7 (28094 Activities)

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

Mycobacteroides abscessus (2066 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: 374.46	Molecular Weight (Monoisotopic): 374.2222	AlogP: 5.84	#Rotatable Bonds: 11
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: 4.69	CX LogD: 4.69
Aromatic Rings: ┄	Heavy Atoms: 25	QED Weighted: 0.26	Np Likeness Score: 0.32

1. Point V, Malla RK, Carrière F, Canaan S, Spilling CD, Cavalier JF.. (2013) Enantioselective inhibition of microbial lipolytic enzymes by nonracemic monocyclic enolphosphonate analogues of cyclophostin., 56 (11): [PMID:23651298] [10.1021/jm4000787]
2. Cavalier JF, Spilling CD, Durand T, Camoin L, Canaan S.. (2021) Lipolytic enzymes inhibitors: A new way for antibacterial drugs discovery., 209 [PMID:33071055] [10.1016/j.ejmech.2020.112908]

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