| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878165
Max Phase: Preclinical
Molecular Formula: C25H22N2O2S2
Molecular Weight: 446.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cc2ccc(NC(=O)c3cccs3)c(C)c2)ccc1NC(=O)c1cccs1
Standard InChI: InChI=1S/C25H22N2O2S2/c1-16-13-18(7-9-20(16)26-24(28)22-5-3-11-30-22)15-19-8-10-21(17(2)14-19)27-25(29)23-6-4-12-31-23/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)
Standard InChI Key: DJZVKXZUNBYXNG-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: 446.60 | Molecular Weight (Monoisotopic): 446.1123 | AlogP: 6.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.10 | CX LogD: 7.10 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.22 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):