| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1906272
Max Phase: Preclinical
Molecular Formula: C29H33ClN4O6S
Molecular Weight: 601.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-29(37)31-22-8-5-4-6-9-22)27(24)40-26(19)17-33(3)41(38,39)23-14-12-21(30)13-15-23/h4-15,19-20,26,35H,16-18H2,1-3H3,(H2,31,32,37)/t19-,20-,26+/m1/s1
Standard InChI Key: PDVAGQQXNQUIFZ-KYTVRQNUSA-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: 601.13 | Molecular Weight (Monoisotopic): 600.1809 | AlogP: 4.52 | #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: 10.61 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.35 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):