(R,E)-N-(1-hydroxy-4-(tridecylthio)but-3-en-2-yl)pivalamide

ID: ALA2024682

Chembl Id: CHEMBL2024682

PubChem CID: 60150551

Max Phase: Preclinical

Molecular Formula: C22H43NO2S

Molecular Weight: 385.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C22H43NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-17-26-18-16-20(19-24)23-21(25)22(2,3)4/h16,18,20,24H,5-15,17,19H2,1-4H3,(H,23,25)/b18-16+/t20-/m1/s1

Standard InChI Key:  UAOVJHCCALTSRX-BONDDZEJSA-N

Alternative Forms

1. Parent:

   

   ALA2024682

   N-[(E,2R)-1-hydroxy-4-tridecylsulfanylbut-3-en-2-yl]-2,2-dimethylpropanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.66

Molecular Weight (Monoisotopic): 385.3015

AlogP: 6.07

#Rotatable Bonds: 16

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: 0.22

References

1. Camacho L, Simbari F, Garrido M, Abad JL, Casas J, Delgado A, Fabriàs G..  (2012)  3-Deoxy-3,4-dehydro analogs of XM462. Preparation and activity on sphingolipid metabolism and cell fate.,  20  (10): [PMID:22537678] [10.1016/j.bmc.2012.03.073]

Source

Source(1):

• Scientific Literature