ID: ALA592856

Max Phase: Preclinical

Molecular Formula: C8H15O4P

Molecular Weight: 206.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP1(=O)CCCC(CO)=C(C)O1

Standard InChI:  InChI=1S/C8H15O4P/c1-7-8(6-9)4-3-5-13(10,11-2)12-7/h9H,3-6H2,1-2H3

Standard InChI Key:  YWRGRWXWXDTAMQ-UHFFFAOYSA-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: 206.18

Molecular Weight (Monoisotopic): 206.0708

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.83

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. Point V, Malla RK, Diomande S, Martin BP, Delorme V, Carriere F, Canaan S, Rath NP, Spilling CD, Cavalier JF..  (2012)  Synthesis and kinetic evaluation of cyclophostin and cyclipostins phosphonate analogs as selective and potent inhibitors of microbial lipases.,  55  (22): [PMID:23095026] [10.1021/jm301216x]

Source

Source(1):

• Scientific Literature