| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393341
Max Phase: Preclinical
Molecular Formula: C12H15N3O
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(NCCN)ccnc2c1
Standard InChI: InChI=1S/C12H15N3O/c1-16-9-2-3-10-11(15-7-5-13)4-6-14-12(10)8-9/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)
Standard InChI Key: UZYGRPKEIPMAGS-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: 217.27 | Molecular Weight (Monoisotopic): 217.1215 | AlogP: 1.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: 0.65 | CX LogD: -2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.91 |
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):