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ID: ALA2137122
Max Phase: Preclinical
Molecular Formula: C17H17N3O5S2
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1
Standard InChI: InChI=1S/C17H17N3O5S2/c1-18-16(21)10-26-17-19-14-9-13(7-8-15(14)25-17)27(22,23)20-11-3-5-12(24-2)6-4-11/h3-9,20H,10H2,1-2H3,(H,18,21)
Standard InChI Key: DHINYMYFEFPANI-UHFFFAOYSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 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: 407.47 | Molecular Weight (Monoisotopic): 407.0610 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: | CX LogP: 1.55 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):