N-((1R,2S)-1,3-dihydroxy-1-(2-tridecylcycloprop-1-enyl)propan-2-yl)octanamide

ID: ALA5275998

Chembl Id: CHEMBL5275998

Max Phase: Preclinical

Molecular Formula: C27H51NO3

Molecular Weight: 437.71

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC1=C([C@@H](O)[C@H](CO)NC(=O)CCCCCCC)C1

Standard InChI:  InChI=1S/C27H51NO3/c1-3-5-7-9-10-11-12-13-14-16-17-19-23-21-24(23)27(31)25(22-29)28-26(30)20-18-15-8-6-4-2/h25,27,29,31H,3-22H2,1-2H3,(H,28,30)/t25-,27+/m0/s1

Standard InChI Key:  WHXCOSOMEQMKRN-AHKZPQOWSA-N

Alternative Forms

1. Parent:

   

   ALA5275998

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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: 437.71

Molecular Weight (Monoisotopic): 437.3869

AlogP: 6.59

#Rotatable Bonds: 22

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: ┄

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.13

Np Likeness Score: 0.51

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