| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571110
Max Phase: Preclinical
Molecular Formula: C25H28FN3O
Molecular Weight: 405.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1ccc(CCN2CCn3cc(Cc4ccc(F)cc4)cc3C2=O)cc1
Standard InChI: InChI=1S/C25H28FN3O/c1-27(2)17-21-5-3-19(4-6-21)11-12-28-13-14-29-18-22(16-24(29)25(28)30)15-20-7-9-23(26)10-8-20/h3-10,16,18H,11-15,17H2,1-2H3
Standard InChI Key: HFBPXBNVSNGVGE-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: 405.52 | Molecular Weight (Monoisotopic): 405.2216 | AlogP: 3.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 28.48 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 4.51 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.02 |
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):