(E)-N-Hydroxy-4-(2-styrylthiazol-4-yl)butanamide

ID: ALA3792392

Chembl Id: CHEMBL3792392

PubChem CID: 102514716

Max Phase: Preclinical

Molecular Formula: C15H16N2O2S

Molecular Weight: 288.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO

Standard InChI:  InChI=1S/C15H16N2O2S/c18-14(17-19)8-4-7-13-11-20-15(16-13)10-9-12-5-2-1-3-6-12/h1-3,5-6,9-11,19H,4,7-8H2,(H,17,18)/b10-9+

Standard InChI Key:  HJPIJALRLZVGMS-MDZDMXLPSA-N

Alternative Forms

1. Parent:

   

   ALA3792392

   N-hydroxy-4-[2-[(E)-2-phenylethenyl]-1,3-thiazol-4-yl]butanamide

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: 288.37

Molecular Weight (Monoisotopic): 288.0932

AlogP: 3.14

#Rotatable Bonds: 6

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 2.36

CX LogP: 2.79

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.85

References

1. Yoo J, Kim SJ, Son D, Seo H, Baek SY, Maeng CY, Lee C, Kim IS, Jung YH, Lee SM, Park HJ..  (2016)  Computer-aided identification of new histone deacetylase 6 selective inhibitor with anti-sepsis activity.,  116  [PMID:27060764] [10.1016/j.ejmech.2016.03.046]

Source

Source(1):

• Scientific Literature