| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4208119
Max Phase: Preclinical
Molecular Formula: C80H115N19O19S
Molecular Weight: 1678.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)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/C80H115N19O19S/c1-42(2)34-55(72(111)94-57(36-47-23-25-49(100)26-24-47)73(112)93-56(35-43(3)4)75(114)97-66(44(5)6)77(116)96-60(41-119)69(108)87-40-63(82)101)91-67(106)45(7)88-70(109)54(28-30-65(104)105)90-76(115)61-21-14-32-98(61)79(118)62-22-15-33-99(62)78(117)59(37-46-16-9-8-10-17-46)95-71(110)53(20-13-31-85-80(83)84)89-74(113)58(92-68(107)51(81)27-29-64(102)103)38-48-39-86-52-19-12-11-18-50(48)52/h8-12,16-19,23-26,39,42-45,51,53-62,66,86,100,119H,13-15,20-22,27-38,40-41,81H2,1-7H3,(H2,82,101)(H,87,108)(H,88,109)(H,89,113)(H,90,115)(H,91,106)(H,92,107)(H,93,112)(H,94,111)(H,95,110)(H,96,116)(H,97,114)(H,102,103)(H,104,105)(H4,83,84,85)/t45-,51-,53-,54-,55-,56-,57-,58-,59-,60+,61-,62+,66-/m0/s1
Standard InChI Key: QJWQQCINWLOVLQ-MPLVWLHTSA-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: 1678.98 | Molecular Weight (Monoisotopic): 1677.8337 | 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):