| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393339
Max Phase: Preclinical
Molecular Formula: C12H12N4
Molecular Weight: 212.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(NCCN)ccnc2c1
Standard InChI: InChI=1S/C12H12N4/c13-4-6-16-11-3-5-15-12-7-9(8-14)1-2-10(11)12/h1-3,5,7H,4,6,13H2,(H,15,16)
Standard InChI Key: JKNFOPFXFUBVSS-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Ferriprotoporphyrin IX 165 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 212.26 | Molecular Weight (Monoisotopic): 212.1062 | AlogP: 1.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.73 | 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: 9.62 | CX LogP: 0.66 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -1.48 |
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):