| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362019
Max Phase: Preclinical
Molecular Formula: C28H31F2N3O5S
Molecular Weight: 559.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F
Standard InChI: InChI=1S/C28H31F2N3O5S/c1-18-15-33(19(2)17-34)39(36,37)27-13-10-21(20-8-11-22(29)12-9-20)14-25(27)38-26(18)16-32(3)28(35)31-24-7-5-4-6-23(24)30/h4-14,18-19,26,34H,15-17H2,1-3H3,(H,31,35)/t18-,19-,26-/m1/s1
Standard InChI Key: UFJJETQVTNXEQC-LJKQEARRSA-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: 559.64 | Molecular Weight (Monoisotopic): 559.1952 | AlogP: 4.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.43 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.46 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):