| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4474141
Max Phase: Preclinical
Molecular Formula: C12H8N4O5
Molecular Weight: 288.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H8N4O5/c17-12(14-9-2-1-3-13-7-9)8-4-10(15(18)19)6-11(5-8)16(20)21/h1-7H,(H,14,17)
Standard InChI Key: HXMSMNIVNBVIAT-UHFFFAOYSA-N
Associated Targets(non-human)
Hemozoin 239 Activities
Plasmodium falciparum 966862 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: 288.22 | Molecular Weight (Monoisotopic): 288.0495 | AlogP: 2.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 4.37 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.83 |
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):