(R)-1-Chloro-2-(5,5-dimethyl-2-oxo-2lambda(5)-[1,3,2]dioxaphosphinan-2-yl)-propan-2-ol

ID: ALA3098867

Chembl Id: CHEMBL3098867

PubChem CID: 72948061

Max Phase: Preclinical

Molecular Formula: C8H16ClO4P

Molecular Weight: 242.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H16ClO4P/c1-7(2)5-12-14(11,13-6-7)8(3,10)4-9/h10H,4-6H2,1-3H3/t8-/m1/s1

Standard InChI Key:  UYGGJMUNHBNMTP-MRVPVSSYSA-N

Alternative Forms

1. Parent:

   

   ALA3098867

   (2R)-1-chloro-2-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)propan-2-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: 242.64

Molecular Weight (Monoisotopic): 242.0475

AlogP: 2.20

#Rotatable Bonds: 2

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: 11.63

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.60

Np Likeness Score: 0.53

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