| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211765
Max Phase: Preclinical
Molecular Formula: C90H128N24O24S
Molecular Weight: 1962.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CNC(=O)C[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)NCC(=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/C90H128N24O24S/c1-46(2)33-58(81(130)108-61(36-50-22-24-52(115)25-23-50)82(131)105-59(34-47(3)4)85(134)112-75(48(5)6)88(137)111-65(45-139)78(127)100-41-68(92)116)106-86(135)64-40-97-69(117)38-63(77(126)101-43-71(119)98-42-70(118)99-44-72(120)113-31-14-21-67(113)89(138)114-32-13-20-66(114)87(136)103-57(80(129)110-64)27-29-74(123)124)109-83(132)60(35-49-15-8-7-9-16-49)107-79(128)56(19-12-30-95-90(93)94)102-84(133)62(104-76(125)54(91)26-28-73(121)122)37-51-39-96-55-18-11-10-17-53(51)55/h7-11,15-18,22-25,39,46-48,54,56-67,75,96,115,139H,12-14,19-21,26-38,40-45,91H2,1-6H3,(H2,92,116)(H,97,117)(H,98,119)(H,99,118)(H,100,127)(H,101,126)(H,102,133)(H,103,136)(H,104,125)(H,105,131)(H,106,135)(H,107,128)(H,108,130)(H,109,132)(H,110,129)(H,111,137)(H,112,134)(H,121,122)(H,123,124)(H4,93,94,95)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,75-/m0/s1
Standard InChI Key: SGYHIKNYFJCRNQ-IOPGNANKSA-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: 1962.23 | Molecular Weight (Monoisotopic): 1960.9254 | 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):