5-Isobutyl-N-(6,6,6-trifluoro-5-oxohexyl)-[2,2'-bithiazole]-4-carboxamide

ID: ALA3771366

Chembl Id: CHEMBL3771366

PubChem CID: 126582841

Max Phase: Preclinical

Molecular Formula: C17H20F3N3O2S2

Molecular Weight: 419.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C17H20F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10H,3-6,9H2,1-2H3,(H,21,25)

Standard InChI Key:  AZLBBFOVLFWKTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3771366

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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: 419.49

Molecular Weight (Monoisotopic): 419.0949

AlogP: 4.50

#Rotatable Bonds: 9

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.14

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.23

References

1. Gong CJ, Gao AH, Zhang YM, Su MB, Chen F, Sheng L, Zhou YB, Li JY, Li J, Nan FJ..  (2016)  Design, synthesis and biological evaluation of bisthiazole-based trifluoromethyl ketone derivatives as potent HDAC inhibitors with improved cellular efficacy.,  112  [PMID:26890114] [10.1016/j.ejmech.2016.02.003]

Source

Source(1):

• Scientific Literature