| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1876193
Max Phase: Preclinical
Molecular Formula: C34H38N4O6S
Molecular Weight: 630.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
Standard InChI: InChI=1S/C34H38N4O6S/c1-22-15-17-26(18-16-22)45(42,43)37(4)20-31-23(2)19-38(24(3)21-39)33(40)28-12-8-14-30(32(28)44-31)36-34(41)35-29-13-7-10-25-9-5-6-11-27(25)29/h5-18,23-24,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t23-,24+,31+/m1/s1
Standard InChI Key: VPRUVRPQZVHKTA-OXYPMYLPSA-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: 630.77 | Molecular Weight (Monoisotopic): 630.2512 | AlogP: 5.33 | #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: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.24 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):