5-Cyclopropyl-2-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)thiazole-4-carboxamide

ID: ALA3770504

Chembl Id: CHEMBL3770504

PubChem CID: 126582843

Max Phase: Preclinical

Molecular Formula: C20H22F3N3O2S2

Molecular Weight: 457.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1

Standard InChI:  InChI=1S/C20H22F3N3O2S2/c21-20(22,23)14(27)7-3-4-10-24-17(28)15-16(11-8-9-11)30-19(26-15)18-25-12-5-1-2-6-13(12)29-18/h11H,1-10H2,(H,24,28)

Standard InChI Key:  ZUPRHDPCDWVJDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770504

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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: 457.54

Molecular Weight (Monoisotopic): 457.1106

AlogP: 5.05

#Rotatable Bonds: 8

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.40

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.15

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