5-Cyclopropyl-N-(5,5,5-trifluoro-4-oxopentyl)-[2,2'-bithiazole]-4-carboxamide

ID: ALA3769815

Chembl Id: CHEMBL3769815

PubChem CID: 126582908

Max Phase: Preclinical

Molecular Formula: C15H14F3N3O2S2

Molecular Weight: 389.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H14F3N3O2S2/c16-15(17,18)9(22)2-1-5-19-12(23)10-11(8-3-4-8)25-14(21-10)13-20-6-7-24-13/h6-8H,1-5H2,(H,19,23)

Standard InChI Key:  UVCSQKKFUYQSGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3769815

   ---

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: 389.42

Molecular Weight (Monoisotopic): 389.0480

AlogP: 3.79

#Rotatable Bonds: 7

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: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.32

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