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ID: ALA1906314
Max Phase: Preclinical
Molecular Formula: C15H16N4O5S
Molecular Weight: 364.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
Standard InChI: InChI=1S/C15H16N4O5S/c1-3-24-14(21)13(20)18-11-4-6-12(7-5-11)25(22,23)19-15-16-9-8-10(2)17-15/h4-9H,3H2,1-2H3,(H,18,20)(H,16,17,19)
Standard InChI Key: HQMORXYVCYIZDU-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 364.38 | Molecular Weight (Monoisotopic): 364.0841 | AlogP: 1.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 1.28 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):