| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283744
Max Phase: Preclinical
Molecular Formula: C19H10N2O3S
Molecular Weight: 346.37
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(s1)-c1nccc3c1c(nc1ccccc13)C2=O
Standard InChI: InChI=1S/C19H10N2O3S/c1-24-19(23)13-8-11-17(22)15-14-10(6-7-20-16(14)18(11)25-13)9-4-2-3-5-12(9)21-15/h2-8H,1H3
Standard InChI Key: GTQVVTXGQQQEHL-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium 258 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: 346.37 | Molecular Weight (Monoisotopic): 346.0412 | AlogP: 3.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.53 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.34 | Np Likeness Score: -0.06 |
References
| 1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK.. (2017) Drug development against tuberculosis: Impact of alkaloids., 137 [PMID:28628823] [10.1016/j.ejmech.2017.06.005] |
Source
Source(1):