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ID: ALA5272379
Max Phase: Preclinical
Molecular Formula: C12H13F3N2O3S
Molecular Weight: 322.31
Associated Items:
Representations
Canonical SMILES: O=C(OCC(F)(F)F)c1ccsc1NC(=O)[C@@H]1CCCN1
Standard InChI: InChI=1S/C12H13F3N2O3S/c13-12(14,15)6-20-11(19)7-3-5-21-10(7)17-9(18)8-2-1-4-16-8/h3,5,8,16H,1-2,4,6H2,(H,17,18)/t8-/m0/s1
Standard InChI Key: GAAFFHKHNPJSBL-QMMMGPOBSA-N
Associated Targets(Human)
HeLa 62764 Activities
MCF7 126967 Activities
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HUVEC 11049 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 322.31 | Molecular Weight (Monoisotopic): 322.0599 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.43 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.45 | CX Basic pKa: 9.14 | CX LogP: 2.58 | CX LogD: 1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.61 |
References
| 1. Sharma A, De Rosa M, Singla N, Singh G, Barnwal RP, Pandey A.. (2021) Tuberculosis: An Overview of the Immunogenic Response, Disease Progression, and Medicinal Chemistry Efforts in the Last Decade toward the Development of Potential Drugs for Extensively Drug-Resistant Tuberculosis Strains., 64 (8.0): [PMID:33826327] [10.1021/acs.jmedchem.0c01833] |
Source
Source(1):