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ID: ALA3211556
Max Phase: Preclinical
Molecular Formula: C26H32N4O4
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC
Standard InChI: InChI=1S/C26H32N4O4/c1-26(2)13-19(31)24-22(14-26)34-25(28-16-30-10-8-29(3)9-11-30)18(15-27)23(24)17-6-7-20(32-4)21(12-17)33-5/h6-7,12,16,23H,8-11,13-14H2,1-5H3/b28-16+
Standard InChI Key: YIVCFUICKOUOQK-LQKURTRISA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Associated Targets(non-human)
Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Cytoplasmic zinc-finger protein 1690 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: 464.57 | Molecular Weight (Monoisotopic): 464.2424 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: 2.37 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):