ID: ALA1611573
Chembl Id: CHEMBL1611573
Cas Number: 851980-51-3
PubChem CID: 7105650
Max Phase: Preclinical
Molecular Formula: C19H15N3O3S
Molecular Weight: 365.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C
Standard InChI: InChI=1S/C19H15N3O3S/c1-10-7-8-16-17(11(10)2)20-19(26-16)22-21-18(24)15-9-13(23)12-5-3-4-6-14(12)25-15/h3-9H,1-2H3,(H,20,22)(H,21,24)
Standard InChI Key: MLRUOQANEUZACN-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: 365.41 | Molecular Weight (Monoisotopic): 365.0834 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 3.44 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
| 2. Krajnak K, Dahl R.. (2018) Small molecule SUMOylation activators are novel neuroprotective agents., 28 (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028] |
Source(2):
