ID: ALA3401170

Max Phase: Preclinical

Molecular Formula: C21H39O5P

Molecular Weight: 402.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC

Standard InChI:  InChI=1S/C21H39O5P/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-27(23,25-4)26-18(2)20(19)21(22)24-3/h19H,5-17H2,1-4H3/t19-,27+/m0/s1

Standard InChI Key:  ZWCSIELZWHDDDD-UZTOHYMASA-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: 402.51

Molecular Weight (Monoisotopic): 402.2535

AlogP: 6.62

#Rotatable Bonds: 13

Polar Surface Area: 61.83

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.20

Np Likeness Score: 0.30

References

1. 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]

2. Cavalier JF, Spilling CD, Durand T, Camoin L, Canaan S..  (2021)  Lipolytic enzymes inhibitors: A new way for antibacterial drugs discovery.,  209  [PMID:33071055] [10.1016/j.ejmech.2020.112908]

Source

Source(1):

• Scientific Literature