| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645469
Max Phase: Preclinical
Molecular Formula: C9H7N5O4S2
Molecular Weight: 313.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=S)Sc1c([N+](=O)[O-])cc([N+](=O)[O-])nc1C#N
Standard InChI: InChI=1S/C9H7N5O4S2/c1-12(2)9(19)20-8-5(4-10)11-7(14(17)18)3-6(8)13(15)16/h3H,1-2H3
Standard InChI Key: KWHDDBMVWDHGSU-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium leprae 477 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 313.32 | Molecular Weight (Monoisotopic): 312.9939 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: -1.66 |
References
| 1. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
Source
Source(1):