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ID: ALA3193154
Max Phase: Preclinical
Molecular Formula: C19H18N4O4S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
Standard InChI: InChI=1S/C19H18N4O4S/c20-13-15-4-6-16(7-5-15)14-21-22-19(24)17-2-1-3-18(12-17)28(25,26)23-8-10-27-11-9-23/h1-7,12,14H,8-11H2,(H,22,24)/b21-14+
Standard InChI Key: QCTVJOKCWFBFLJ-KGENOOAVSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
HepG2 196354 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Muscleblind-like protein 1 34431 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: 398.44 | Molecular Weight (Monoisotopic): 398.1049 | AlogP: 1.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 0.89 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -2.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):