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ID: ALA1447326
Max Phase: Preclinical
Molecular Formula: C23H28N2O5
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)CCC(=O)N2CCOc3ccc(C)cc32)cc1OC
Standard InChI: InChI=1S/C23H28N2O5/c1-16-4-6-19-18(14-16)25(12-13-30-19)23(27)9-8-22(26)24-11-10-17-5-7-20(28-2)21(15-17)29-3/h4-7,14-15H,8-13H2,1-3H3,(H,24,26)
Standard InChI Key: ZYWJKZWWJLNGST-UHFFFAOYSA-N
Associated Targets(Human)
Plectin 458 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 412.49 | Molecular Weight (Monoisotopic): 412.1998 | AlogP: 2.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):