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ID: ALA4287884
Max Phase: Preclinical
Molecular Formula: C18H21F3N2O2S
Molecular Weight: 386.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC(C)(C)C1
Standard InChI: InChI=1S/C18H21F3N2O2S/c1-10-6-11(9-17(2,3)8-10)15(24)23-16-22-13-5-4-12(7-14(13)26-16)25-18(19,20)21/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,22,23,24)
Standard InChI Key: QILCXBIXMCKMRC-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2B6 1338 Activities
Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Mycobacteroides abscessus 2066 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium intracellulare 1532 Activities
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Mycobacterium tuberculosis 203094 Activities
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Mycobacteroides chelonae 540 Activities
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Mycolicibacterium fortuitum 1335 Activities
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Mycolicibacterium peregrinum 65 Activities
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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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 386.44 | Molecular Weight (Monoisotopic): 386.1276 | AlogP: 5.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 6.45 | CX LogD: 6.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.48 |
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):