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ID: ALA3212635
Max Phase: Preclinical
Molecular Formula: C17H16ClN3OS
Molecular Weight: 345.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)N1CCS/C1=N/Cc1ccccc1
Standard InChI: InChI=1S/C17H16ClN3OS/c18-14-6-8-15(9-7-14)20-16(22)21-10-11-23-17(21)19-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)/b19-17+
Standard InChI Key: MBVCJULKOWLBAG-HTXNQAPBSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Ataxin-2 54410 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: 345.86 | Molecular Weight (Monoisotopic): 345.0703 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):