ID: ALA5279916

Max Phase: Preclinical

Molecular Formula: C25H49O19P3

Molecular Weight: 746.57

Representations

Canonical SMILES:  CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC

Standard InChI:  InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1

Standard InChI Key:  QXHVLVSULWMTCV-DICZBTHZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 746.57

Molecular Weight (Monoisotopic): 746.2081

AlogP: 1.72

#Rotatable Bonds: 24

Polar Surface Area: 302.57

Molecular Species: ACID

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.81

CX Basic pKa:

CX LogP: 1.63

CX LogD: -7.91

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: 0.87

References

1. Skácel J, Slusher BS, Tsukamoto T..  (2021)  Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network.,  64  (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664]

Source

Source(1):

• Scientific Literature