| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452982
Max Phase: Preclinical
Molecular Formula: C34H35BrN2O
Molecular Weight: 567.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C34H35BrN2O/c1-25(29-15-17-33(35)18-16-29)36-34(38)32-13-7-26(8-14-32)23-27-19-21-37(22-20-27)24-28-9-11-31(12-10-28)30-5-3-2-4-6-30/h2-18,25,27H,19-24H2,1H3,(H,36,38)/t25-/m1/s1
Standard InChI Key: CBORGOMEXDFMRJ-RUZDIDTESA-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: 567.57 | Molecular Weight (Monoisotopic): 566.1933 | AlogP: 8.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.31 | CX LogP: 8.26 | CX LogD: 6.36 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -0.94 |
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):