| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460423
Max Phase: Preclinical
Molecular Formula: C31H28F4N4O2S
Molecular Weight: 596.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)CN1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
Standard InChI: InChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)18-39-12-10-23(11-13-39)29(22-8-6-21(7-9-22)24-5-3-4-20(14-24)17-36)30-37-27-15-25(31(33,34)35)26(32)16-28(27)38-30/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38)
Standard InChI Key: NKRVVRCTBQTZFK-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: 596.65 | Molecular Weight (Monoisotopic): 596.1869 | AlogP: 6.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.09 | CX Basic pKa: 5.10 | CX LogP: 5.92 | CX LogD: 5.92 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -1.17 |
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):