| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4854909
Max Phase: Preclinical
Molecular Formula: C22H20N4O2S
Molecular Weight: 404.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(N)(=O)=O)c2)c2ccccc12
Standard InChI: InChI=1S/C22H20N4O2S/c1-14-7-3-6-10-19(14)24-22-18-9-5-4-8-17(18)21(25-26-22)16-12-11-15(2)20(13-16)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)
Standard InChI Key: TZIDRKCIJBWGRO-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: 404.50 | Molecular Weight (Monoisotopic): 404.1307 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 3.27 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.66 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):