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ID: ALA3211858
Max Phase: Preclinical
Molecular Formula: C14H15N3O4S
Molecular Weight: 321.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/N=C1/SC(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C
Standard InChI: InChI=1S/C14H15N3O4S/c1-15-14-17(2)12(19)10(22-14)7-11(18)16-9-5-3-8(4-6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,16,18)(H,20,21)/b15-14+
Standard InChI Key: ZLKFZHYLGOZPNM-CCEZHUSRSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
DNA polymerase eta 21678 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: 321.36 | Molecular Weight (Monoisotopic): 321.0783 | AlogP: 1.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.07 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 1.28 | CX LogP: 1.20 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):