| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215687
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](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(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
Standard InChI: InChI=1S/C80H115N19O19S/c1-42(2)34-55(91-68(107)45(7)88-69(108)51(81)27-29-64(102)103)72(111)93-57(37-47-23-25-49(100)26-24-47)74(113)92-56(35-43(3)4)76(115)97-66(44(5)6)78(117)96-60(41-119)70(109)87-40-63(101)98-32-15-22-62(98)79(118)99-33-14-21-61(99)77(116)95-58(36-46-16-9-8-10-17-46)73(112)90-54(20-13-31-85-80(83)84)71(110)94-59(38-48-39-86-52-19-12-11-18-50(48)52)75(114)89-53(67(82)106)28-30-65(104)105/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,(H2,82,106)(H,87,109)(H,88,108)(H,89,114)(H,90,112)(H,91,107)(H,92,113)(H,93,111)(H,94,110)(H,95,116)(H,96,117)(H,97,115)(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: DRVBSSNYHGINLT-WUWQQMGQSA-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):