| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1900189
Max Phase: Preclinical
Molecular Formula: C29H32ClFN4O6S
Molecular Weight: 619.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19+,26+/m1/s1
Standard InChI Key: OZYYCECXSZQYIA-MVYHEMRASA-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: 619.12 | Molecular Weight (Monoisotopic): 618.1715 | AlogP: 4.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.62 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.34 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):