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Diethyl-1-benzylaziridin-2-ylphosphonate

ID: ALA1782949

Chembl Id: CHEMBL1782949

PubChem CID: 53306108

Max Phase: Preclinical

Molecular Formula: C13H20NO3P

Molecular Weight: 269.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOP(=O)(OCC)C1CN1Cc1ccccc1

Standard InChI: InChI=1S/C13H20NO3P/c1-3-16-18(15,17-4-2)13-11-14(13)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

Standard InChI Key: GPGMPZKDMRFNOE-UHFFFAOYSA-N

HCT-116 (91556 Activities)

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

Bacillus subtilis (32866 Activities)

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

Escherichia coli (133304 Activities)

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

Kocuria (13 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: 269.28	Molecular Weight (Monoisotopic): 269.1181	AlogP: 3.09	#Rotatable Bonds: 7
Polar Surface Area: 38.54	Molecular Species: NEUTRAL	HBA: 4	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 3.43	CX LogP: 2.49	CX LogD: 2.49
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.56	Np Likeness Score: -0.31

1. Doğan Ö, Babiz H, Gözen AG, Budak S.. (2011) Synthesis of 2-aziridinyl phosphonates by modified Gabriel-Cromwell reaction and their antibacterial activities., 46 (6): [PMID:21481496] [10.1016/j.ejmech.2011.03.037]
2. Łowicki D, Przybylski P.. (2022) Cascade synthetic strategies opening access to medicinal-relevant aliphatic 3- and 4-membered N-heterocyclic scaffolds., 238 [PMID:35567964] [10.1016/j.ejmech.2022.114438]

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