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ID: ALA3210151
Max Phase: Preclinical
Molecular Formula: C17H15N3O4S
Molecular Weight: 357.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(OCC(=O)N/N=C(\CCC(=O)O)c2cccs2)cc1
Standard InChI: InChI=1S/C17H15N3O4S/c18-10-12-3-5-13(6-4-12)24-11-16(21)20-19-14(7-8-17(22)23)15-2-1-9-25-15/h1-6,9H,7-8,11H2,(H,20,21)(H,22,23)/b19-14+
Standard InChI Key: SMHCCDAVMRMMTF-XMHGGMMESA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
DNA polymerase iota 116820 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: 357.39 | Molecular Weight (Monoisotopic): 357.0783 | AlogP: 2.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.78 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.26 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: -0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):