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ID: ALA3213206
Max Phase: Preclinical
Molecular Formula: C9H11NO3S
Molecular Weight: 213.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(CS(=O)(=O)c1ccccc1)=N\O
Standard InChI: InChI=1S/C9H11NO3S/c1-8(10-11)7-14(12,13)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/b10-8+
Standard InChI Key: FGMYBKVSGPOVTM-CSKARUKUSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
DNA polymerase iota 116820 Activities
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Geminin 128009 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: 213.26 | Molecular Weight (Monoisotopic): 213.0460 | AlogP: 1.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.67 | CX Basic pKa: 0.97 | CX LogP: 1.09 | CX LogD: 0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.47 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):