| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444299
Max Phase: Preclinical
Molecular Formula: C27H30F2N6O2S
Molecular Weight: 540.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCN(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
Standard InChI: InChI=1S/C27H30F2N6O2S/c1-38(36,37)34-9-7-33(8-10-34)17-35(26-31-24-13-22(28)23(29)14-25(24)32-26)21-5-6-27(15-20(27)12-21)19-4-2-3-18(11-19)16-30/h2-4,11,13-14,20-21H,5-10,12,15,17H2,1H3,(H,31,32)/t20-,21+,27+/m0/s1
Standard InChI Key: XSSYYTPNZXFOSA-FYQCMVGJSA-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: 540.64 | Molecular Weight (Monoisotopic): 540.2119 | AlogP: 3.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 6.25 | CX LogP: 3.79 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -0.88 |
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):