| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393333
Max Phase: Preclinical
Molecular Formula: C11H9N3
Molecular Weight: 183.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccnc2cc(C#N)ccc12
Standard InChI: InChI=1S/C11H9N3/c1-13-10-4-5-14-11-6-8(7-12)2-3-9(10)11/h2-6H,1H3,(H,13,14)
Standard InChI Key: UQZQSIKSQJXMAU-UHFFFAOYSA-N
Associated Targets(non-human)
Ferriprotoporphyrin IX 165 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 183.21 | Molecular Weight (Monoisotopic): 183.0796 | AlogP: 2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.89 | CX LogP: 1.46 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -1.28 |
References
| 1. Nsumiwa S, Kuter D, Wittlin S, Chibale K, Egan TJ.. (2013) Structure-activity relationships for ferriprotoporphyrin IX association and β-hematin inhibition by 4-aminoquinolines using experimental and ab initio methods., 21 (13): [PMID:23669191] [10.1016/j.bmc.2013.04.040] |
Source
Source(1):