| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1898994
Max Phase: Preclinical
Molecular Formula: C33H35ClN4O6S
Molecular Weight: 651.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C33H35ClN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41)/t21-,22+,30+/m1/s1
Standard InChI Key: NPOUMSIYVDQJDX-DGIFUFQNSA-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: 651.19 | Molecular Weight (Monoisotopic): 650.1966 | AlogP: 5.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.56 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.23 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):