| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455933
Max Phase: Preclinical
Molecular Formula: C20H22N2O5
Molecular Weight: 370.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(O)cc(O)c1
Standard InChI: InChI=1S/C20H22N2O5/c23-16-8-14(9-17(24)10-16)20(25)21-15-3-5-22(6-4-15)11-13-1-2-18-19(7-13)27-12-26-18/h1-2,7-10,15,23-24H,3-6,11-12H2,(H,21,25)
Standard InChI Key: GJHVNBSVGLNZAG-UHFFFAOYSA-N
Associated Targets(Human)
Melanin-concentrating hormone receptor 1 5587 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: 370.41 | Molecular Weight (Monoisotopic): 370.1529 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.61 | CX Basic pKa: 7.63 | CX LogP: 1.54 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.72 |
References
| 1. Helal MA, Chittiboyina AG, Avery MA.. (2019) Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening., 29 (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741] |
Source
Source(1):