| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444532
Max Phase: Preclinical
Molecular Formula: C12H9N3O3
Molecular Weight: 243.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccncc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C12H9N3O3/c16-12(14-10-5-7-13-8-6-10)9-1-3-11(4-2-9)15(17)18/h1-8H,(H,13,14,16)
Standard InChI Key: PJMSJOVJUFYHTQ-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 |
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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: 243.22 | Molecular Weight (Monoisotopic): 243.0644 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 5.62 | CX LogP: 1.79 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.89 |
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):