(1R)-2-chloro-1-(4-chlorophenyl)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)ethanol

ID: ALA3098870

Chembl Id: CHEMBL3098870

PubChem CID: 72948064

Max Phase: Preclinical

Molecular Formula: C13H17Cl2O4P

Molecular Weight: 339.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)COP(=O)([C@@](O)(CCl)c2ccc(Cl)cc2)OC1

Standard InChI:  InChI=1S/C13H17Cl2O4P/c1-12(2)8-18-20(17,19-9-12)13(16,7-14)10-3-5-11(15)6-4-10/h3-6,16H,7-9H2,1-2H3/t13-/m0/s1

Standard InChI Key:  QTRGPHUHEKTRJL-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA3098870

   (1R)-2-chloro-1-(4-chlorophenyl)-1-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)ethanol

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: 339.15

Molecular Weight (Monoisotopic): 338.0242

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.78

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -0.06

References

1. Faísca Phillips AM, Barros MT, Pacheco M, Dias R..  (2014)  Synthesis and biological evaluation of α-hydroxyalkylphosphonates as new antimicrobial agents.,  24  (1): [PMID:24360606] [10.1016/j.bmcl.2013.12.002]

Source

Source(1):

• Scientific Literature