| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1882552
Max Phase: Preclinical
Molecular Formula: C35H40N4O8S
Molecular Weight: 676.79
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)c(OC)c1
Standard InChI: InChI=1S/C35H40N4O8S/c1-22-19-39(23(2)21-40)34(41)27-13-9-15-29(37-35(42)36-28-14-8-11-24-10-6-7-12-26(24)28)33(27)47-31(22)20-38(3)48(43,44)32-17-16-25(45-4)18-30(32)46-5/h6-18,22-23,31,40H,19-21H2,1-5H3,(H2,36,37,42)/t22-,23+,31+/m1/s1
Standard InChI Key: GAVQWPCRIYZRRP-UDKTZTBJSA-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: 676.79 | Molecular Weight (Monoisotopic): 676.2567 | AlogP: 5.04 | #Rotatable Bonds: 10 |
| Polar Surface Area: 146.74 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.56 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.21 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):