| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4292683
Max Phase: Preclinical
Molecular Formula: C17H19N5O5S
Molecular Weight: 405.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nonc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
Standard InChI: InChI=1S/C17H19N5O5S/c1-10-13(19-27-18-10)9-22-15(23)12-8-11(4-5-14(12)21(3)16(22)24)28(25,26)20-17(2)6-7-17/h4-5,8,20H,6-7,9H2,1-3H3
Standard InChI Key: CFBCGCYRBZXWGE-UHFFFAOYSA-N
Associated Targets(Human)
Poly(ADP-ribose) glycohydrolase 228 Activities
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 |
|---|
Properties
| Molecular Weight: 405.44 | Molecular Weight (Monoisotopic): 405.1107 | AlogP: 0.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -1.54 |
References
| 1. Waszkowycz B, Smith KM, McGonagle AE, Jordan AM, Acton B, Fairweather EE, Griffiths LA, Hamilton NM, Hamilton NS, Hitchin JR, Hutton CP, James DI, Jones CD, Jones S, Mould DP, Small HF, Stowell AIJ, Tucker JA, Waddell ID, Ogilvie DJ.. (2018) Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides., 61 (23): [PMID:30403352] [10.1021/acs.jmedchem.8b01407] |
Source
Source(1):