Diethyl-1-cyclohexylaziridin-2-ylphosphonate

ID: ALA1782951

Chembl Id: CHEMBL1782951

PubChem CID: 53304283

Max Phase: Preclinical

Molecular Formula: C12H24NO3P

Molecular Weight: 261.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C1CN1C1CCCCC1

Standard InChI:  InChI=1S/C12H24NO3P/c1-3-15-17(14,16-4-2)12-10-13(12)11-8-6-5-7-9-11/h11-12H,3-10H2,1-2H3

Standard InChI Key:  BNXPXKMPVCTUIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1782951

   1-Cyclohexyl-2-diethoxyphosphorylaziridine

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

Calculated Properties

Molecular Weight: 261.30

Molecular Weight (Monoisotopic): 261.1494

AlogP: 3.23

#Rotatable Bonds: 6

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: 4.61

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: -0.01

References

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]

Source

Source(1):

• Scientific Literature