3,3,5-trimethyl-N-(6-(trifluoromethylthio)benzo[d]thiazol-2-yl)cyclohexanecarboxamide

ID: ALA4281742

Chembl Id: CHEMBL4281742

PubChem CID: 145979275

Max Phase: Preclinical

Molecular Formula: C18H21F3N2OS2

Molecular Weight: 402.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC(C(=O)Nc2nc3ccc(SC(F)(F)F)cc3s2)CC(C)(C)C1

Standard InChI:  InChI=1S/C18H21F3N2OS2/c1-10-6-11(9-17(2,3)8-10)15(24)23-16-22-13-5-4-12(7-14(13)25-16)26-18(19,20)21/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,22,23,24)

Standard InChI Key:  NTFMEXKSFNJAHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4281742

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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: 402.51

Molecular Weight (Monoisotopic): 402.1047

AlogP: 6.31

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.89

CX Basic pKa:

CX LogP: 6.99

CX LogD: 6.88

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.64

References

1. Graham J, Wong CE, Day J, McFaddin E, Ochsner U, Hoang T, Young CL, Ribble W, DeGroote MA, Jarvis T, Sun X..  (2018)  Discovery of benzothiazole amides as potent antimycobacterial agents.,  28  (19): [PMID:30172617] [10.1016/j.bmcl.2018.08.026]

Source

Source(1):

• Scientific Literature