| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571855
Max Phase: Preclinical
Molecular Formula: C22H23BrN2O2
Molecular Weight: 427.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)oc2ccc(Br)cc12
Standard InChI: InChI=1S/C22H23BrN2O2/c1-15-19-13-17(23)7-8-20(19)27-21(15)22(26)24-18-9-11-25(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,24,26)
Standard InChI Key: OMNOTFKMUOBUHW-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: 427.34 | Molecular Weight (Monoisotopic): 426.0943 | AlogP: 4.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.44 | CX LogP: 4.16 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.35 |
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):