| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362618
Max Phase: Preclinical
Molecular Formula: C28H31ClFN3O7S2
Molecular Weight: 640.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C28H31ClFN3O7S2/c1-18-15-33(19(2)17-34)28(35)25-14-22(31-41(36,37)23-9-4-20(29)5-10-23)8-13-26(25)40-27(18)16-32(3)42(38,39)24-11-6-21(30)7-12-24/h4-14,18-19,27,31,34H,15-17H2,1-3H3/t18-,19+,27-/m1/s1
Standard InChI Key: WVPGBOLHHWREIA-VXLXPWSCSA-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: 640.16 | Molecular Weight (Monoisotopic): 639.1276 | AlogP: 3.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 133.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):