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

ID: ALA4848172

Chembl Id: CHEMBL4848172

PubChem CID: 164614882

Max Phase: Preclinical

Molecular Formula: C31H53NO2

Molecular Weight: 471.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1

Standard InChI:  InChI=1S/C31H53NO2/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-30(33)27(3)32-31(34)29-25-23-28(24-26-29)21-19-17-9-7-5-2/h20,22-27,30,33H,4-19,21H2,1-3H3,(H,32,34)/b22-20+/t27-,30-/m1/s1

Standard InChI Key:  IAAXYWPJHOANQE-WEHDIPTCSA-N

Alternative Forms

1. Parent:

   

   ALA4848172

   ---

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: 471.77

Molecular Weight (Monoisotopic): 471.4076

AlogP: 8.55

#Rotatable Bonds: 21

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: 10.02

CX LogD: 10.02

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.14

Np Likeness Score: 0.37

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