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

ID: ALA4878925

Chembl Id: CHEMBL4878925

PubChem CID: 164627536

Max Phase: Preclinical

Molecular Formula: C29H49NO5

Molecular Weight: 491.71

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28(31)25(2)30-29(32)26-17-19-27(20-18-26)35-24-23-34-22-21-33-3/h15-20,25,28,31H,4-14,21-24H2,1-3H3,(H,30,32)/b16-15+/t25-,28-/m1/s1

Standard InChI Key:  JDDRFZWYTVDHCL-HTJPCGSQSA-N

Alternative Forms

1. Parent:

   

   ALA4878925

   ---

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: 491.71

Molecular Weight (Monoisotopic): 491.3611

AlogP: 6.07

#Rotatable Bonds: 22

Polar Surface Area: 77.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: -0.01

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