N-((2S,3S)-1,3-dihydroxy-4-(tridecylthio)butan-2-yl)octanamide

ID: ALA5277675

Chembl Id: CHEMBL5277675

Max Phase: Preclinical

Molecular Formula: C25H51NO3S

Molecular Weight: 445.75

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCSC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC

Standard InChI:  InChI=1S/C25H51NO3S/c1-3-5-7-9-10-11-12-13-14-16-18-20-30-22-24(28)23(21-27)26-25(29)19-17-15-8-6-4-2/h23-24,27-28H,3-22H2,1-2H3,(H,26,29)/t23-,24+/m0/s1

Standard InChI Key:  FOIBJHCOSKEGLA-BJKOFHAPSA-N

Alternative Forms

1. Parent:

   

   ALA5277675

   ---

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

Calculated Properties

Molecular Weight: 445.75

Molecular Weight (Monoisotopic): 445.3590

AlogP: 6.23

#Rotatable Bonds: 23

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.71

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.16

Np Likeness Score: 0.24

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