| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4211248
Max Phase: Preclinical
Molecular Formula: C88H124N22O23S
Molecular Weight: 1890.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O
Standard InChI: InChI=1S/C88H124N22O23S/c1-45(2)34-58(79(125)103-61(37-50-23-25-52(112)26-24-50)80(126)100-59(35-46(3)4)83(129)108-73(47(5)6)86(132)107-65(44-134)75(121)95-42-68(89)113)101-84(130)64-41-94-69(114)39-63(74(120)96-43-70(115)109-32-15-22-67(109)87(133)110-33-14-21-66(110)85(131)99-57(78(124)106-64)28-30-72(118)119)105-81(127)60(36-49-16-9-8-10-17-49)102-76(122)55(20-13-31-92-88(90)91)98-82(128)62(38-51-40-93-54-19-12-11-18-53(51)54)104-77(123)56(97-48(7)111)27-29-71(116)117/h8-12,16-19,23-26,40,45-47,55-67,73,93,112,134H,13-15,20-22,27-39,41-44H2,1-7H3,(H2,89,113)(H,94,114)(H,95,121)(H,96,120)(H,97,111)(H,98,128)(H,99,131)(H,100,126)(H,101,130)(H,102,122)(H,103,125)(H,104,123)(H,105,127)(H,106,124)(H,107,132)(H,108,129)(H,116,117)(H,118,119)(H4,90,91,92)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,73-/m0/s1
Standard InChI Key: POLJNYIJVUVTCT-NPTFYBNASA-N
Associated Targets(Human)
Insulin-degrading enzyme 806 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Insulin-degrading enzyme 20 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 1890.16 | Molecular Weight (Monoisotopic): 1888.8930 | 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):