| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4594069
Max Phase: Preclinical
Molecular Formula: C16H23N3O2
Molecular Weight: 289.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CN1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2
Standard InChI: InChI=1S/C16H23N3O2/c1-11(2)8-19-9-13-6-14(15(10-19)21-13)16(20)18-12-4-3-5-17-7-12/h3-5,7,11,13-15H,6,8-10H2,1-2H3,(H,18,20)/t13-,14-,15-/m0/s1
Standard InChI Key: VKBXFEDQHZJTOT-KKUMJFAQSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Plasmodium berghei 192651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 289.38 | Molecular Weight (Monoisotopic): 289.1790 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 8.19 | CX LogP: 1.34 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.14 |
References
| 1. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source
Source(1):