| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202645
Max Phase: Preclinical
Molecular Formula: C25H24F4N4O5S
Molecular Weight: 568.55
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C25H24F4N4O5S/c26-18-4-2-16(3-5-18)24(37-12-13-38-24)6-1-7-31-8-10-32(11-9-31)23-30-22(34)19-14-17(25(27,28)29)15-20(33(35)36)21(19)39-23/h2-5,14-15H,1,6-13H2
Standard InChI Key: OJEDQOZVDJNPOK-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium vaccae 371 Activities
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: 568.55 | Molecular Weight (Monoisotopic): 568.1404 | AlogP: 4.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.04 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.77 | CX LogP: 4.92 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -1.40 |
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):