N-((2R,3R,E)-3-hydroxyheptadec-4-en-2-yl)octanamide

ID: ALA4865548

Chembl Id: CHEMBL4865548

PubChem CID: 164625541

Max Phase: Preclinical

Molecular Formula: C25H49NO2

Molecular Weight: 395.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)CCCCCCC

Standard InChI:  InChI=1S/C25H49NO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-24(27)23(3)26-25(28)22-20-17-9-7-5-2/h19,21,23-24,27H,4-18,20,22H2,1-3H3,(H,26,28)/b21-19+/t23-,24-/m1/s1

Standard InChI Key:  VKSNRODYMSAJFS-LAHJTLFJSA-N

Alternative Forms

1. Parent:

   

   ALA4865548

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.67

Molecular Weight (Monoisotopic): 395.3763

AlogP: 7.08

#Rotatable Bonds: 20

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.91

CX LogD: 7.91

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.17

Np Likeness Score: 0.56

References

1. Bielsa N, Casasampere M, Aseeri M, Casas J, Delgado A, Abad JL, Fabriàs G..  (2021)  Discovery of deoxyceramide analogs as highly selective ACER3 inhibitors in live cells.,  216  [PMID:33677352] [10.1016/j.ejmech.2021.113296]

Source

Source(1):

• Scientific Literature