| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084886
Max Phase: Preclinical
Molecular Formula: C30H36FN3O2S
Molecular Weight: 521.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC[C@H]1CC[C@H](CNC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)c1ccccc1
Standard InChI: InChI=1S/C30H36FN3O2S/c31-26-13-14-28-25(18-26)12-15-30(29(28)17-24-5-4-16-32-19-24)33-20-22-8-10-23(11-9-22)21-34-37(35,36)27-6-2-1-3-7-27/h1-7,13-14,16,18-19,22-23,29-30,33-34H,8-12,15,17,20-21H2/t22-,23-,29?,30?
Standard InChI Key: QVZPBSHMFRXZBI-IMONQPJHSA-N
Associated Targets(Human)
Neuropeptide Y receptor type 5 1834 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 521.70 | Molecular Weight (Monoisotopic): 521.2512 | AlogP: 5.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.09 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 10.91 | CX LogP: 4.82 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -0.81 |
References
| 1. Youngman MA, McNally JJ, Lovenberg TW, Reitz AB, Willard NM, Nepomuceno DH, Wilson SJ, Crooke JJ, Rosenthal D, Vaidya AH, Dax SL.. (2000) alpha-Substituted N-(sulfonamido)alkyl-beta-aminotetralins: potent and selective neuropeptide Y Y5 receptor antagonists., 43 (3): [PMID:10669561] [10.1021/jm990468g] |
Source
Source(1):