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

ID: ALA4878103

Chembl Id: CHEMBL4878103

PubChem CID: 164626873

Max Phase: Preclinical

Molecular Formula: C30H51NO5

Molecular Weight: 505.74

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H51NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-29(32)26(2)31-30(33)27-19-21-28(22-20-27)36-24-17-16-23-35-25-34-3/h15,18-22,26,29,32H,4-14,16-17,23-25H2,1-3H3,(H,31,33)/b18-15+/t26-,29-/m1/s1

Standard InChI Key:  LZNPGWGKTNYCBM-DAEFIGJFSA-N

Alternative Forms

1. Parent:

   

   ALA4878103

   ---

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: 505.74

Molecular Weight (Monoisotopic): 505.3767

AlogP: 6.81

#Rotatable Bonds: 23

Polar Surface Area: 77.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.28

CX LogD: 7.28

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.10

Np Likeness Score: 0.24

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