| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5206457
Max Phase: Preclinical
Molecular Formula: C21H19F3N4O3S
Molecular Weight: 464.47
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCN(CCc3ccccc3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C21H19F3N4O3S/c22-21(23,24)15-12-16-18(17(13-15)28(30)31)32-20(25-19(16)29)27-10-8-26(9-11-27)7-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2
Standard InChI Key: XOPBQPIQFCHGRD-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Mycolicibacterium vaccae 371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 464.47 | Molecular Weight (Monoisotopic): 464.1130 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 4.43 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.70 |
References
| 1. Schieferdecker S, Bernal FA, Wojtas KP, Keiff F, Li Y, Dahse HM, Kloss F.. (2022) Development of Predictive Classification Models for Whole Cell Antimycobacterial Activity of Benzothiazinones., 65 (9.0): [PMID:35502994] [10.1021/acs.jmedchem.2c00098] |
Source
Source(1):