| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467852
Max Phase: Preclinical
Molecular Formula: C13H12N2O2
Molecular Weight: 228.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2ccncc2)cc1
Standard InChI: InChI=1S/C13H12N2O2/c1-17-12-4-2-10(3-5-12)13(16)15-11-6-8-14-9-7-11/h2-9H,1H3,(H,14,15,16)
Standard InChI Key: PJCYIPIOMMKQMC-UHFFFAOYSA-N
Associated Targets(non-human)
Ferriprotoporphyrin IX 165 Activities
Hemozoin 239 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 228.25 | Molecular Weight (Monoisotopic): 228.0899 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 1.69 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: -1.41 |
References
| 1. Wicht KJ, Combrinck JM, Smith PJ, Hunter R, Egan TJ.. (2016) Identification and SAR Evaluation of Hemozoin-Inhibiting Benzamides Active against Plasmodium falciparum., 59 (13): [PMID:27299916] [10.1021/acs.jmedchem.6b00719] |
Source
Source(1):