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ID: ALA3210570
Max Phase: Preclinical
Molecular Formula: C18H20N2O6S
Molecular Weight: 392.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(/C=N/c1nc2ccc(C(=O)OCC)cc2s1)=C(/O)OCC
Standard InChI: InChI=1S/C18H20N2O6S/c1-4-24-15(21)11-7-8-13-14(9-11)27-18(20-13)19-10-12(16(22)25-5-2)17(23)26-6-3/h7-10,22H,4-6H2,1-3H3/b16-12-,19-10+
Standard InChI Key: ODQJRRTYHWRLLC-PQVYQWJWSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Geminin 128009 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: 392.43 | Molecular Weight (Monoisotopic): 392.1042 | AlogP: 3.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.40 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):