| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787023
Max Phase: Preclinical
Molecular Formula: C32H36N6O2
Molecular Weight: 536.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(OC)cc1
Standard InChI: InChI=1S/C32H36N6O2/c1-3-33-21-31(39)35-29(19-25-20-34-28-12-8-7-11-27(25)28)32-37-36-30(18-15-23-9-5-4-6-10-23)38(32)22-24-13-16-26(40-2)17-14-24/h4-14,16-17,20,29,33-34H,3,15,18-19,21-22H2,1-2H3,(H,35,39)/t29-/m1/s1
Standard InChI Key: YYFHPEVYFCGFER-GDLZYMKVSA-N
Associated Targets(Human)
Ghrelin receptor 6229 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: 536.68 | Molecular Weight (Monoisotopic): 536.2900 | AlogP: 4.61 | #Rotatable Bonds: 13 |
| Polar Surface Area: 96.86 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.59 | CX Basic pKa: 8.89 | CX LogP: 4.29 | CX LogD: 2.80 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.89 |
References
| 1. Haj Salah KB,Maingot M,Blayo AL,M'Kadmi C,Damian M,Mary S,Cantel S,Neasta J,Oiry C,Péraldi-Roux S,Fernandez G,Romero GG,Perello M,Marie J,Banères JL,Fehrentz JA,Denoyelle S. (2020) Development of Nonpeptidic Inverse Agonists of the Ghrelin Receptor (GHSR) Based on the 1,2,4-Triazole Scaffold., 63 (19.0): [PMID:32882134] [10.1021/acs.jmedchem.9b02122] |
Source
Source(1):