| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476156
Max Phase: Preclinical
Molecular Formula: C33H36N2O2
Molecular Weight: 492.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5ccccc5c4)CC3)cc2)cc1
Standard InChI: InChI=1S/C33H36N2O2/c1-24(28-13-15-32(37-2)16-14-28)34-33(36)30-11-7-25(8-12-30)21-26-17-19-35(20-18-26)23-27-9-10-29-5-3-4-6-31(29)22-27/h3-16,22,24,26H,17-21,23H2,1-2H3,(H,34,36)/t24-/m1/s1
Standard InChI Key: UVORFKQMLBPCAQ-XMMPIXPASA-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: 492.66 | Molecular Weight (Monoisotopic): 492.2777 | AlogP: 6.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.32 | CX LogP: 6.68 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.90 |
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):