(1S,2S)-2-chloro-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)cyclopentanol

ID: ALA3098868

Chembl Id: CHEMBL3098868

PubChem CID: 72948062

Max Phase: Preclinical

Molecular Formula: C10H18ClO4P

Molecular Weight: 268.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)COP(=O)([C@@]2(O)CCC[C@@H]2Cl)OC1

Standard InChI:  InChI=1S/C10H18ClO4P/c1-9(2)6-14-16(13,15-7-9)10(12)5-3-4-8(10)11/h8,12H,3-7H2,1-2H3/t8-,10-/m0/s1

Standard InChI Key:  JHYXWTDGCPPMEM-WPRPVWTQSA-N

Alternative Forms

1. Parent:

   

   ALA3098868

   (1S,2S)-2-chloro-1-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)cyclopentan-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: 268.68

Molecular Weight (Monoisotopic): 268.0631

AlogP: 2.73

#Rotatable Bonds: 1

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: 11.30

CX Basic pKa: ┄

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: 0.91

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