5-Cyclopropyl-N-(7,7,7-trifluoro-6-oxoheptyl)-[2,2'-bithiazole]-4-carboxamide

ID: ALA3770531

Chembl Id: CHEMBL3770531

PubChem CID: 126582907

Max Phase: Preclinical

Molecular Formula: C17H18F3N3O2S2

Molecular Weight: 417.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1

Standard InChI:  InChI=1S/C17H18F3N3O2S2/c18-17(19,20)11(24)4-2-1-3-7-21-14(25)12-13(10-5-6-10)27-16(23-12)15-22-8-9-26-15/h8-10H,1-7H2,(H,21,25)

Standard InChI Key:  WCRZTBRZXCWGKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770531

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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: 4.57

#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: 4.42

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.13

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