| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1883355
Max Phase: Preclinical
Molecular Formula: C30H34F3N3O5S
Molecular Weight: 605.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C30H34F3N3O5S/c1-20-16-36(21(2)19-37)29(38)25-10-7-11-26(34-42(39,40)24-8-5-4-6-9-24)28(25)41-27(20)18-35(3)17-22-12-14-23(15-13-22)30(31,32)33/h4-15,20-21,27,34,37H,16-19H2,1-3H3/t20-,21+,27+/m1/s1
Standard InChI Key: NKHCTIRKNVNUBN-BUEREQSYSA-N
Associated Targets(non-human)
INS1 2867 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: 605.68 | Molecular Weight (Monoisotopic): 605.2171 | AlogP: 4.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.98 | CX Basic pKa: 8.13 | CX LogP: 3.40 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):