ID: ALA590031

Max Phase: Preclinical

Molecular Formula: C9H13O5P

Molecular Weight: 232.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1

Standard InChI:  InChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/m0/s1

Standard InChI Key:  JBANMOPKOHITOL-ZIDLFYJRSA-N

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

Properties

Molecular Weight: 232.17

Molecular Weight (Monoisotopic): 232.0501

AlogP: 1.69

#Rotatable Bonds: 1

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: 0.71

References

1. Dutta S, Malla RK, Bandyopadhyay S, Spilling CD, Dupureur CM..  (2010)  Synthesis and kinetic analysis of some phosphonate analogs of cyclophostin as inhibitors of human acetylcholinesterase.,  18  (6): [PMID:20189400] [10.1016/j.bmc.2010.01.063]

2. Vasilieva E, Dutta S, Malla RK, Martin BP, Spilling CD, Dupureur CM..  (2015)  Rat hormone sensitive lipase inhibition by cyclipostins and their analogs.,  23  (5): [PMID:25678014] [10.1016/j.bmc.2015.01.028]

Source

Source(1):

• Scientific Literature