ID: ALA1323553
Chembl Id: CHEMBL1323553
PubChem CID: 644442
Max Phase: Preclinical
Molecular Formula: C19H19N3O4S2
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cccc2cccnc12)c1ccc(S(=O)(=O)N2CCCC2)cc1
Standard InChI: InChI=1S/C19H19N3O4S2/c23-27(24,21-18-7-3-5-15-6-4-12-20-19(15)18)16-8-10-17(11-9-16)28(25,26)22-13-1-2-14-22/h3-12,21H,1-2,13-14H2
Standard InChI Key: AQJOPZLWPJXKQC-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 417.51 | Molecular Weight (Monoisotopic): 417.0817 | AlogP: 2.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.70 | CX Basic pKa: 3.68 | CX LogP: 2.08 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.90 |
| 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] |
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