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ID: ALA1557028
Max Phase: Preclinical
Molecular Formula: C21H22NO6P
Molecular Weight: 415.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NP(=O)(Oc2ccccc2OC)Oc2ccccc2OC)cc1
Standard InChI: InChI=1S/C21H22NO6P/c1-24-17-14-12-16(13-15-17)22-29(23,27-20-10-6-4-8-18(20)25-2)28-21-11-7-5-9-19(21)26-3/h4-15H,1-3H3,(H,22,23)
Standard InChI Key: WOUVGEZQFBQYAP-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
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: 415.38 | Molecular Weight (Monoisotopic): 415.1185 | AlogP: 5.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 0.83 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):