| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4202518
Max Phase: Preclinical
Molecular Formula: C87H125N21O22S
Molecular Weight: 1849.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
Standard InChI: InChI=1S/C87H125N21O22S/c1-45(2)36-60(80(124)99-57(73(88)117)29-31-70(113)114)100-76(120)58(22-15-33-91-87(89)90)98-68(111)42-93-85(129)72(47(5)6)106-83(127)65(44-131)105-75(119)49(8)96-78(122)62(39-52-25-27-54(110)28-26-52)104-84(128)66-23-16-35-108(66)86(130)67-24-17-34-107(67)69(112)43-94-74(118)48(7)95-79(123)64(40-53-41-92-56-21-14-13-20-55(53)56)103-81(125)61(37-46(3)4)101-82(126)63(38-51-18-11-10-12-19-51)102-77(121)59(97-50(9)109)30-32-71(115)116/h10-14,18-21,25-28,41,45-49,57-67,72,92,110,131H,15-17,22-24,29-40,42-44H2,1-9H3,(H2,88,117)(H,93,129)(H,94,118)(H,95,123)(H,96,122)(H,97,109)(H,98,111)(H,99,124)(H,100,120)(H,101,126)(H,102,121)(H,103,125)(H,104,128)(H,105,119)(H,106,127)(H,113,114)(H,115,116)(H4,89,90,91)/t48-,49-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,72-/m0/s1
Standard InChI Key: MQFNLQUWKYINTC-SJBCGJASSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Insulin-degrading enzyme 20 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 1849.15 | Molecular Weight (Monoisotopic): 1847.9029 | 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):