| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1233569
Max Phase: Preclinical
Molecular Formula: C37H44N4O3
Molecular Weight: 592.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
Standard InChI: InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
Standard InChI Key: JJVQUUYZGJWBPW-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
Plasmepsin 2 774 Activities
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Plasmepsin 1 207 Activities
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Plasmepsin 4 112 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: 592.78 | Molecular Weight (Monoisotopic): 592.3413 | AlogP: 6.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 78.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.62 | CX Basic pKa: 6.58 | CX LogP: 6.42 | CX LogD: 6.37 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: -1.12 |
References
| 1. Cheuka PM, Dziwornu G, Okombo J, Chibale K.. (2020) Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present)., 63 (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622] |
Source
Source(1):