N-(7-hydroxybenzo[d]thiazol-2-yl)-3,3,5-trimethylcyclohexanecarboxamide

ID: ALA4290029

Chembl Id: CHEMBL4290029

PubChem CID: 145987312

Max Phase: Preclinical

Molecular Formula: C17H22N2O2S

Molecular Weight: 318.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC(C(=O)Nc2nc3cccc(O)c3s2)CC(C)(C)C1

Standard InChI:  InChI=1S/C17H22N2O2S/c1-10-7-11(9-17(2,3)8-10)15(21)19-16-18-12-5-4-6-13(20)14(12)22-16/h4-6,10-11,20H,7-9H2,1-3H3,(H,18,19,21)

Standard InChI Key:  AQLWEJYYQXWTIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4290029

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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: 318.44

Molecular Weight (Monoisotopic): 318.1402

AlogP: 4.40

#Rotatable Bonds: 2

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.75

CX Basic pKa:

CX LogP: 4.72

CX LogD: 4.55

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.88

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