ID: ALA3401162

Max Phase: Preclinical

Molecular Formula: C23H41O6P

Molecular Weight: 444.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30+/m0/s1

Standard InChI Key:  LXXPVFWDVXTYTB-URAOTHONSA-N

Molecule Features

Natural Product: Yes

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: 444.55

Molecular Weight (Monoisotopic): 444.2641

AlogP: 7.09

#Rotatable Bonds: 16

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.14

Np Likeness Score: 0.46

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