| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1906562
Max Phase: Preclinical
Molecular Formula: C34H38N4O7S
Molecular Weight: 646.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c1
Standard InChI: InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-15-9-17-30(36-34(41)35-29-16-7-11-24-10-5-6-14-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-13-8-12-25(18-26)44-4/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23+,31+/m1/s1
Standard InChI Key: QPNINJOINRJYFP-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: 646.77 | Molecular Weight (Monoisotopic): 646.2461 | AlogP: 5.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.56 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.23 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
| 2. Chou DH, Duvall JR, Gerard B, Liu H, Pandya BA, Suh BC, Forbeck EM, Faloon P, Wagner BK, Marcaurelle LA.. (2011) Synthesis of a novel suppressor of beta-cell apoptosis via diversity-oriented synthesis., 2 (9): [PMID:21927648] [10.1021/ml200120m] |
Source
Source(2):