| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4522986
Max Phase: Preclinical
Molecular Formula: C25H32N2O3
Molecular Weight: 408.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(C(=O)N2CCC3(CCCN(Cc4cccc(C)c4)C3)C2)c1
Standard InChI: InChI=1S/C25H32N2O3/c1-19-6-4-7-20(12-19)16-26-10-5-8-25(17-26)9-11-27(18-25)24(28)21-13-22(29-2)15-23(14-21)30-3/h4,6-7,12-15H,5,8-11,16-18H2,1-3H3
Standard InChI Key: KVWBQTLNUIUYOL-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: 408.54 | Molecular Weight (Monoisotopic): 408.2413 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.01 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.92 | CX LogP: 3.74 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.21 |
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):