| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866910
Max Phase: Preclinical
Molecular Formula: C12H11IN2OS
Molecular Weight: 358.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: S=C(NCc1ccco1)Nc1ccc(I)cc1
Standard InChI: InChI=1S/C12H11IN2OS/c13-9-3-5-10(6-4-9)15-12(17)14-8-11-2-1-7-16-11/h1-7H,8H2,(H2,14,15,17)
Standard InChI Key: WKEGIFUZFBNQGN-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 174 370 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 358.20 | Molecular Weight (Monoisotopic): 357.9637 | AlogP: 3.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -2.57 |
References
| 1. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):