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

ID: ALA3771288

Chembl Id: CHEMBL3771288

PubChem CID: 126582837

Max Phase: Preclinical

Molecular Formula: C20H18F3N3O2S2

Molecular Weight: 453.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1

Standard InChI:  InChI=1S/C20H18F3N3O2S2/c21-20(22,23)15(27)8-4-5-9-24-17(28)16-14(12-13-6-2-1-3-7-13)30-19(26-16)18-25-10-11-29-18/h1-3,6-7,10-11H,4-5,8-9,12H2,(H,24,28)

Standard InChI Key:  JJZFDILZILDRTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3771288

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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: 453.51

Molecular Weight (Monoisotopic): 453.0793

AlogP: 4.89

#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: 1.13

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.25

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