| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207751
Max Phase: Preclinical
Molecular Formula: C21H22F6N4O4S
Molecular Weight: 540.49
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCC(OC3CCN(CC(F)(F)F)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C21H22F6N4O4S/c22-20(23,24)11-29-5-1-13(2-6-29)35-14-3-7-30(8-4-14)19-28-18(32)15-9-12(21(25,26)27)10-16(31(33)34)17(15)36-19/h9-10,13-14H,1-8,11H2
Standard InChI Key: RWIVEJSMSOVKDC-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 |
|---|
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: 540.49 | Molecular Weight (Monoisotopic): 540.1266 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.43 |
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):