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ID: ALA3208816
Max Phase: Preclinical
Molecular Formula: C21H22N2O5S2
Molecular Weight: 446.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2/C(=N/C(=O)C(C)Oc3ccccc3)SC3CS(=O)(=O)CC32)cc1
Standard InChI: InChI=1S/C21H22N2O5S2/c1-14(28-17-6-4-3-5-7-17)20(24)22-21-23(15-8-10-16(27-2)11-9-15)18-12-30(25,26)13-19(18)29-21/h3-11,14,18-19H,12-13H2,1-2H3/b22-21-
Standard InChI Key: JOUVMXMFQXLNKZ-DQRAZIAOSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 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: 446.55 | Molecular Weight (Monoisotopic): 446.0970 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):