(1R)-2-chloro-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-1-phenylethanol

ID: ALA3098869

Chembl Id: CHEMBL3098869

PubChem CID: 72948063

Max Phase: Preclinical

Molecular Formula: C13H18ClO4P

Molecular Weight: 304.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)COP(=O)([C@@](O)(CCl)c2ccccc2)OC1

Standard InChI:  InChI=1S/C13H18ClO4P/c1-12(2)9-17-19(16,18-10-12)13(15,8-14)11-6-4-3-5-7-11/h3-7,15H,8-10H2,1-2H3/t13-/m0/s1

Standard InChI Key:  BPBYYYANEBJDHD-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA3098869

   (1R)-2-chloro-1-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1-phenylethanol

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: 304.71

Molecular Weight (Monoisotopic): 304.0631

AlogP: 3.34

#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: 10.81

CX Basic pKa: ┄

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: 0.17

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