| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269648
Max Phase: Preclinical
Molecular Formula: C11H9N5S
Molecular Weight: 243.30
Associated Items:
Representations
Canonical SMILES: C(=N/Nc1nncs1)\c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C11H9N5S/c1-2-4-10-9(3-1)8(5-12-10)6-13-15-11-16-14-7-17-11/h1-7,12H,(H,15,16)/b13-6+
Standard InChI Key: RCTAWCJHEMSBQQ-AWNIVKPZSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis 1746 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: 243.30 | Molecular Weight (Monoisotopic): 243.0579 | AlogP: 2.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: 4.99 | CX LogP: 2.36 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: -2.06 |
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):