| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4207403
Max Phase: Preclinical
Molecular Formula: C89H127N23O23S2
Molecular Weight: 1951.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CSC[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/C89H127N23O23S2/c1-46(2)33-58(80(127)106-61(36-50-22-24-52(113)25-23-50)81(128)103-59(34-47(3)4)84(131)110-74(48(5)6)87(134)107-63(43-136)76(123)98-39-68(91)114)104-85(132)65-45-137-44-64(77(124)99-41-70(116)96-40-69(115)97-42-71(117)111-31-14-21-67(111)88(135)112-32-13-20-66(112)86(133)101-57(79(126)109-65)27-29-73(120)121)108-82(129)60(35-49-15-8-7-9-16-49)105-78(125)56(19-12-30-94-89(92)93)100-83(130)62(102-75(122)54(90)26-28-72(118)119)37-51-38-95-55-18-11-10-17-53(51)55/h7-11,15-18,22-25,38,46-48,54,56-67,74,95,113,136H,12-14,19-21,26-37,39-45,90H2,1-6H3,(H2,91,114)(H,96,116)(H,97,115)(H,98,123)(H,99,124)(H,100,130)(H,101,133)(H,102,122)(H,103,128)(H,104,132)(H,105,125)(H,106,127)(H,107,134)(H,108,129)(H,109,126)(H,110,131)(H,118,119)(H,120,121)(H4,92,93,94)/t54-,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67+,74-/m0/s1
Standard InChI Key: PMYBAALHUHAXTO-KNTWPDNISA-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: 1951.27 | Molecular Weight (Monoisotopic): 1949.8917 | 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):