| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393330
Max Phase: Preclinical
Molecular Formula: C11H12N2
Molecular Weight: 172.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccnc2cc(C)ccc12
Standard InChI: InChI=1S/C11H12N2/c1-8-3-4-9-10(12-2)5-6-13-11(9)7-8/h3-7H,1-2H3,(H,12,13)
Standard InChI Key: LDVAGLHYXOSSNI-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: 172.23 | Molecular Weight (Monoisotopic): 172.1000 | AlogP: 2.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: 2.12 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.71 | Np Likeness Score: -0.99 |
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):