| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244141
Max Phase: Preclinical
Molecular Formula: C19H16N2O3S3
Molecular Weight: 416.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C=O)c2)c1
Standard InChI: InChI=1S/C19H16N2O3S3/c1-25-19-17(10-16(26-19)18(20)21)27(23,24)15-7-3-6-14(9-15)13-5-2-4-12(8-13)11-22/h2-11H,1H3,(H3,20,21)
Standard InChI Key: UDSLEOKWMDWMEP-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: 416.55 | Molecular Weight (Monoisotopic): 416.0323 | AlogP: 4.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.83 | CX LogP: 3.92 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -0.84 |
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):