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ID: ALA2441149
Max Phase: Preclinical
Molecular Formula: C18H12F3NO2
Molecular Weight: 331.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1O
Standard InChI: InChI=1S/C18H12F3NO2/c19-18(20,21)12-5-3-6-13(10-12)22-17(24)15-9-8-11-4-1-2-7-14(11)16(15)23/h1-10,23H,(H,22,24)
Standard InChI Key: NVBGURCKINAPPR-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium marinum 465 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 331.29 | Molecular Weight (Monoisotopic): 331.0820 | AlogP: 4.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.54 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.22 |
References
| 1. Gonec T, Kos J, Zadrazilova I, Pesko M, Keltosova S, Tengler J, Bobal P, Kollar P, Cizek A, Kralova K, Jampilek J.. (2013) Antimycobacterial and herbicidal activity of ring-substituted 1-hydroxynaphthalene-2-carboxanilides., 21 (21): [PMID:24075143] [10.1016/j.bmc.2013.08.030] |
Source
Source(1):