| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1906534
Max Phase: Preclinical
Molecular Formula: C34H37FN4O7S
Molecular Weight: 664.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1F
Standard InChI: InChI=1S/C34H37FN4O7S/c1-21-18-39(22(2)20-40)33(41)26-12-8-14-29(37-34(42)36-28-13-7-10-23-9-5-6-11-25(23)28)32(26)46-31(21)19-38(3)47(43,44)24-15-16-30(45-4)27(35)17-24/h5-17,21-22,31,40H,18-20H2,1-4H3,(H2,36,37,42)/t21-,22+,31+/m1/s1
Standard InChI Key: GHLVXABJGMPHEW-XASJVRKQSA-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: 664.76 | Molecular Weight (Monoisotopic): 664.2367 | AlogP: 5.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.56 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.22 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):