| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206878
Max Phase: Preclinical
Molecular Formula: C85H121N21O21S2
Molecular Weight: 1837.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)NCC(N)=O)C(C)C
Standard InChI: InChI=1S/C85H121N21O21S2/c1-44(2)33-56(76(119)100-59(36-48-22-24-50(107)25-23-48)77(120)97-57(34-45(3)4)80(123)104-70(46(5)6)83(126)101-61(41-128)72(115)92-39-66(87)108)98-81(124)63-43-129-42-62(73(116)93-40-67(109)105-31-14-21-65(105)84(127)106-32-13-20-64(106)82(125)95-55(75(118)103-63)27-29-69(112)113)102-78(121)58(35-47-15-8-7-9-16-47)99-74(117)54(19-12-30-90-85(88)89)94-79(122)60(96-71(114)52(86)26-28-68(110)111)37-49-38-91-53-18-11-10-17-51(49)53/h7-11,15-18,22-25,38,44-46,52,54-65,70,91,107,128H,12-14,19-21,26-37,39-43,86H2,1-6H3,(H2,87,108)(H,92,115)(H,93,116)(H,94,122)(H,95,125)(H,96,114)(H,97,120)(H,98,124)(H,99,117)(H,100,119)(H,101,126)(H,102,121)(H,103,118)(H,104,123)(H,110,111)(H,112,113)(H4,88,89,90)/t52-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65+,70-/m0/s1
Standard InChI Key: TUOJXONOSRXZRD-YFPKOZQASA-N
Associated Targets(non-human)
Insulin-degrading enzyme 20 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 1837.16 | Molecular Weight (Monoisotopic): 1835.8487 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Yang D, Qin W, Shi X, Zhu B, Xie M, Zhao H, Teng B, Wu Y, Zhao R, Yin F, Ren P, Liu L, Li Z.. (2018) Stabilized β-Hairpin Peptide Inhibits Insulin Degrading Enzyme., 61 (18): [PMID:30148634] [10.1021/acs.jmedchem.8b00418] |
Source
Source(1):