| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA162473
Max Phase: Preclinical
Molecular Formula: C15H10INO2
Molecular Weight: 363.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2nc(-c3ccccc3I)oc(=O)c12
Standard InChI: InChI=1S/C15H10INO2/c1-9-5-4-8-12-13(9)15(18)19-14(17-12)10-6-2-3-7-11(10)16/h2-8H,1H3
Standard InChI Key: MJJFGDJSYAJYQD-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1r 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: 363.15 | Molecular Weight (Monoisotopic): 362.9756 | AlogP: 3.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -0.80 |
References
| 1. Gilmore JL, Hays SJ, Caprathe BW, Lee C, Emmerling MR, Michael W, Jaen JC. (1996) Synthesis and evaluation of 2-aryl-4H-3,1-benzoxazin-4-ones as C1r serine protease inhibitors, 6 (6): [10.1016/0960-894X(96)00094-7] |
Source
Source(1):