| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA419722
Max Phase: Preclinical
Molecular Formula: C20H34N4OS
Molecular Weight: 378.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCN(CCN(CC)CC)C(=S)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C20H34N4OS/c1-5-22(6-2)14-16-24(17-15-23(7-3)8-4)20(26)21-19(25)18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3,(H,21,25,26)
Standard InChI Key: ORARQUOHLHWFIT-UHFFFAOYSA-N
Associated Targets(non-human)
Ferriprotoporphyrin IX 165 Activities
Histidine-rich protein 528 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: 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 |
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Properties
| Molecular Weight: 378.59 | Molecular Weight (Monoisotopic): 378.2453 | AlogP: 2.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 38.82 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 9.32 | CX LogP: 3.28 | CX LogD: 0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.32 |
References
| 1. Egan TJ, Koch KR, Swan PL, Clarkson C, Van Schalkwyk DA, Smith PJ.. (2004) In vitro antimalarial activity of a series of cationic 2,2'-bipyridyl- and 1,10-phenanthrolineplatinum(II) benzoylthiourea complexes., 47 (11): [PMID:15139771] [10.1021/jm031132g] |
Source
Source(1):