| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2361977
Max Phase: Preclinical
Molecular Formula: C28H35N3O7S
Molecular Weight: 557.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C28H35N3O7S/c1-18-14-31(19(2)16-32)39(34,35)27-11-8-21(20-6-4-5-7-20)12-25(27)38-26(18)15-30(3)28(33)29-22-9-10-23-24(13-22)37-17-36-23/h6,8-13,18-19,26,32H,4-5,7,14-17H2,1-3H3,(H,29,33)/t18-,19+,26-/m1/s1
Standard InChI Key: ZQGHOFWATRLGGS-UYXZNNOOSA-N
Associated Targets(Human)
Fibroblast growth factor 22 464 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: 557.67 | Molecular Weight (Monoisotopic): 557.2196 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.55 | Np Likeness Score: -0.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):