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

ID: ALA2024681

Chembl Id: CHEMBL2024681

PubChem CID: 70681471

Max Phase: Preclinical

Molecular Formula: C28H47NO2S

Molecular Weight: 461.76

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H47NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-21-32-22-20-26(23-30)29-27(31)24-16-18-25(19-17-24)28(2,3)4/h16-20,22,26,30H,5-15,21,23H2,1-4H3,(H,29,31)/b22-20+/t26-/m1/s1

Standard InChI Key:  YTMABEMEQKQNSN-AZGSXVSQSA-N

Alternative Forms

1. Parent:

   

   ALA2024681

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

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: 461.76

Molecular Weight (Monoisotopic): 461.3328

AlogP: 7.63

#Rotatable Bonds: 17

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: ┄

CX Basic pKa: ┄

CX LogP: 8.15

CX LogD: 8.15

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.09

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