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ID: ALA3207707
Max Phase: Preclinical
Molecular Formula: C15H16N2O3S
Molecular Weight: 304.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC(=O)N/N=C(\C)c2cccs2)cc1
Standard InChI: InChI=1S/C15H16N2O3S/c1-11(14-4-3-9-21-14)16-17-15(18)10-20-13-7-5-12(19-2)6-8-13/h3-9H,10H2,1-2H3,(H,17,18)/b16-11+
Standard InChI Key: MPXOGMHNKDAMBV-LFIBNONCSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 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: 304.37 | Molecular Weight (Monoisotopic): 304.0882 | AlogP: 2.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 0.06 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):