| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1519433
Max Phase: Preclinical
Molecular Formula: C18H28N4O2S
Molecular Weight: 364.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCC1)NC1CCN(C(=S)NCc2ccco2)CC1
Standard InChI: InChI=1S/C18H28N4O2S/c23-17(20-14-5-2-1-3-6-14)21-15-8-10-22(11-9-15)18(25)19-13-16-7-4-12-24-16/h4,7,12,14-15H,1-3,5-6,8-11,13H2,(H,19,25)(H2,20,21,23)
Standard InChI Key: SOOKZLNKJGSQAX-UHFFFAOYSA-N
Associated Targets(non-human)
Zinc aminopeptidase 902 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: 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 |
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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: 364.52 | Molecular Weight (Monoisotopic): 364.1933 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):