| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4239924
Max Phase: Preclinical
Molecular Formula: C21H16F2N4O2S4
Molecular Weight: 522.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3F)c2)cs1
Standard InChI: InChI=1S/C21H16F2N4O2S4/c1-30-21-14(9-17(32-21)19(24)25)20-26-16(10-31-20)11-3-2-4-13(7-11)27-33(28,29)18-6-5-12(22)8-15(18)23/h2-10,27H,1H3,(H3,24,25)
Standard InChI Key: DUOUNUFJLXSZFE-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1s 188 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: 522.65 | Molecular Weight (Monoisotopic): 522.0124 | AlogP: 5.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.76 | CX Basic pKa: 8.40 | CX LogP: 4.71 | CX LogD: 4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: -2.02 |
References
| 1. Iyer A, Xu W, Reid RC, Fairlie DP.. (2018) Chemical Approaches to Modulating Complement-Mediated Diseases., 61 (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882] |
Source
Source(1):