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

ID: ALA3770555

Chembl Id: CHEMBL3770555

PubChem CID: 126582839

Max Phase: Preclinical

Molecular Formula: C17H18F3N3O2S2

Molecular Weight: 417.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1

Standard InChI:  InChI=1S/C17H18F3N3O2S2/c1-9-8-22-15(26-9)16-23-12(13(27-16)10-5-6-10)14(25)21-7-3-2-4-11(24)17(18,19)20/h8,10H,2-7H2,1H3,(H,21,25)

Standard InChI Key:  GJSCCYDUKNGSLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770555

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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: 417.48

Molecular Weight (Monoisotopic): 417.0793

AlogP: 4.48

#Rotatable Bonds: 8

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: 1.73

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.09

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