| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197412
Max Phase: Preclinical
Molecular Formula: C20H14F3N5O3S
Molecular Weight: 461.43
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)c1
Standard InChI: InChI=1S/C20H14F3N5O3S/c21-20(22,23)13-9-15-17(16(10-13)28(30)31)32-19(25-18(15)29)27-6-4-26(5-7-27)14-3-1-2-12(8-14)11-24/h1-3,8-10H,4-7H2
Standard InChI Key: LVYCZNKJGFHABK-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: 461.43 | Molecular Weight (Monoisotopic): 461.0769 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.42 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.96 |
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):