| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1478363
Max Phase: Preclinical
Molecular Formula: C21H23N3O3S
Molecular Weight: 397.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(C)sc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1C
Standard InChI: InChI=1S/C21H23N3O3S/c1-13-4-5-16(10-14(13)2)18-15(3)28-20-19(18)21(26)24(12-22-20)11-17(25)23-6-8-27-9-7-23/h4-5,10,12H,6-9,11H2,1-3H3
Standard InChI Key: RHQGNJUCSSQVLQ-UHFFFAOYSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Associated Targets(non-human)
Zinc aminopeptidase 902 Activities
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Plasmodium falciparum 966862 Activities
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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: 397.50 | Molecular Weight (Monoisotopic): 397.1460 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.90 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):