Diethyl(1-(1-hydroxybutan-2-yl)aziridin-2-yl)phosphonate

ID: ALA1782934

Chembl Id: CHEMBL1782934

PubChem CID: 53249007

Max Phase: Preclinical

Molecular Formula: C10H22NO4P

Molecular Weight: 251.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C1CN1[C@H](CC)CO

Standard InChI:  InChI=1S/C10H22NO4P/c1-4-9(8-12)11-7-10(11)16(13,14-5-2)15-6-3/h9-10,12H,4-8H2,1-3H3/t9-,10?,11?/m1/s1

Standard InChI Key:  NLRLYGKBWJBYCI-KPPDAEKUSA-N

Alternative Forms

1. Parent:

   

   ALA1782934

   (2R)-2-(2-diethoxyphosphorylaziridin-1-yl)butan-1-ol

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: 251.26

Molecular Weight (Monoisotopic): 251.1286

AlogP: 1.67

#Rotatable Bonds: 8

Polar Surface Area: 58.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.83

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.52

Np Likeness Score: 0.08

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]

2. 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