ID: ALA506986
Chembl Id: CHEMBL506986
PubChem CID: 44576247
Max Phase: Preclinical
Molecular Formula: C49H66N10O6
Molecular Weight: 891.13
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
Standard InChI: InChI=1S/C49H66N10O6/c1-29(2)22-39(44(52)60)55-46(62)40(23-30(3)4)57-49(65)43(26-33-28-54-38-20-11-9-17-35(33)38)59-47(63)41(24-31-14-6-5-7-15-31)58-48(64)42(56-45(61)36(51)18-12-13-21-50)25-32-27-53-37-19-10-8-16-34(32)37/h5-11,14-17,19-20,27-30,36,39-43,53-54H,12-13,18,21-26,50-51H2,1-4H3,(H2,52,60)(H,55,62)(H,56,61)(H,57,65)(H,58,64)(H,59,63)/t36-,39-,40-,41-,42+,43+/m0/s1
Standard InChI Key: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 891.13 | Molecular Weight (Monoisotopic): 890.5167 | AlogP: 3.13 | #Rotatable Bonds: 25 |
| Polar Surface Area: 272.21 | Molecular Species: BASE | HBA: 8 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 10.19 | CX LogP: 3.47 | CX LogD: 0.06 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.04 | Np Likeness Score: 0.09 |
| 1. Holst B, Mokrosinski J, Lang M, Brandt E, Nygaard R, Frimurer TM, Beck-Sickinger AG, Schwartz TW.. (2007) Identification of an efficacy switch region in the ghrelin receptor responsible for interchange between agonism and inverse agonism., 282 (21): [PMID:17371869] [10.1074/jbc.m609796200] |
| 2. Els S, Schild E, Petersen PS, Kilian TM, Mokrosinski J, Frimurer TM, Chollet C, Schwartz TW, Holst B, Beck-Sickinger AG.. (2012) An aromatic region to induce a switch between agonism and inverse agonism at the ghrelin receptor., 55 (17): [PMID:22920150] [10.1021/jm300414b] |
| 3. Maingot M, Blayo AL, Denoyelle S, M'Kadmi C, Damian M, Mary S, Gagne D, Sanchez P, Aicher B, Schmidt P, Müller G, Teifel M, Günther E, Marie J, Banères JL, Martinez J, Fehrentz JA.. (2016) New ligands of the ghrelin receptor based on the 1,2,4-triazole scaffold by introduction of a second chiral center., 26 (10): [PMID:27072910] [10.1016/j.bmcl.2016.04.003] |
| 4. Giorgioni G, Del Bello F, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A.. (2022) Advances in the Development of Nonpeptide Small Molecules Targeting Ghrelin Receptor., 65 (4.0): [PMID:35157454] [10.1021/acs.jmedchem.1c02191] |
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