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SID26755360
ID: ALA1441850
Chembl Id: CHEMBL1441850
Cas Number: 16082-65-8
PubChem CID: 788569
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
Standard InChI: InChI=1S/C17H15N3O3S/c1-12(21)19-14-7-9-15(10-8-14)24(22,23)20-16-6-2-4-13-5-3-11-18-17(13)16/h2-11,20H,1H3,(H,19,21)
Standard InChI Key: QPDFJASBWQRBQD-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 341.39 | Molecular Weight (Monoisotopic): 341.0834 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.06 | CX Basic pKa: 3.68 | CX LogP: 1.86 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Krajnak K, Dahl R.. (2018) Small molecule SUMOylation activators are novel neuroprotective agents., 28 (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028] |
