| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1895747
Max Phase: Preclinical
Molecular Formula: C31H34N4O7S2
Molecular Weight: 638.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4nc5ccccc5s4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
Standard InChI: InChI=1S/C31H34N4O7S2/c1-19-16-35(20(2)18-36)31(38)23-8-7-10-25(32-29(37)30-33-24-9-5-6-11-27(24)43-30)28(23)42-26(19)17-34(3)44(39,40)22-14-12-21(41-4)13-15-22/h5-15,19-20,26,36H,16-18H2,1-4H3,(H,32,37)/t19-,20+,26+/m1/s1
Standard InChI Key: KAALVGCYIKJORN-GOHWNWGWSA-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: 638.77 | Molecular Weight (Monoisotopic): 638.1869 | AlogP: 4.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 138.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):