| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4110918
Max Phase: Preclinical
Molecular Formula: C41H55N7O7
Molecular Weight: 757.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC[C@@H]1NC(=O)/C=C/C(=O)NC(C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
Standard InChI: InChI=1S/C41H55N7O7/c42-23-9-7-16-32-40(54)48-34(25-27-11-3-1-4-12-27)41(55)47-33(26-28-17-19-30(20-18-28)37(51)29-13-5-2-6-14-29)39(53)44-24-10-8-15-31(38(43)52)45-35(49)21-22-36(50)46-32/h2,5-6,13-14,17-22,27,31-34H,1,3-4,7-12,15-16,23-26,42H2,(H2,43,52)(H,44,53)(H,45,49)(H,46,50)(H,47,55)(H,48,54)/b22-21+/t31?,32-,33+,34-/m0/s1
Standard InChI Key: BHZABWWULWHRIY-ACWJXPKNSA-N
Associated Targets(Human)
Insulin-degrading enzyme 806 Activities
Associated Targets(non-human)
Insulin-degrading enzyme 20 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 757.93 | Molecular Weight (Monoisotopic): 757.4163 | AlogP: 1.84 | #Rotatable Bonds: 11 |
| Polar Surface Area: 231.68 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 10.20 | CX LogP: 2.02 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.13 | Np Likeness Score: 0.50 |
References
| 1. (2016) Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, |
Source
Source(1):