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ID: ALA166801
Max Phase: Preclinical
Molecular Formula: C16H14N2O5S
Molecular Weight: 346.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1
Standard InChI: InChI=1S/C16H14N2O5S/c1-18(24(20,21)12-9-7-11(22-2)8-10-12)16-17-14-6-4-3-5-13(14)15(19)23-16/h3-10H,1-2H3
Standard InChI Key: FXUISTFGWWDLAJ-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1r 228 Activities
Trypsin I 2306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 346.36 | Molecular Weight (Monoisotopic): 346.0623 | AlogP: 2.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.01 |
References
| 1. Plummer JS, Cai C, Hays SJ, Gilmore JL, Emmerling MR, Michael W, Narasimhan LS, Watson MD, Wang K, Nath R, Evans LM, Jaen JC.. (1999) Benzenesulfonamide derivatives of 2-substituted 4H-3,1-benzoxazin-4-ones and benzthiazin-4-ones as inhibitors of complement C1r protease., 9 (6): [PMID:10206542] [10.1016/s0960-894x(99)00095-5] |
Source
Source(1):