| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084904
Max Phase: Preclinical
Molecular Formula: C30H33F2N3O3S
Molecular Weight: 553.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCc2cc(F)ccc2C1Cc1cccnc1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2F)CC1
Standard InChI: InChI=1S/C30H33F2N3O3S/c31-24-12-13-25-23(17-24)11-14-28(26(25)16-21-4-3-15-33-18-21)35-30(36)22-9-7-20(8-10-22)19-34-39(37,38)29-6-2-1-5-27(29)32/h1-6,12-13,15,17-18,20,22,26,28,34H,7-11,14,16,19H2,(H,35,36)/t20-,22-,26?,28?
Standard InChI Key: YSNXGFNZCPGGMB-KBFVXFJFSA-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: 553.68 | Molecular Weight (Monoisotopic): 553.2211 | AlogP: 4.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 4.93 | CX LogP: 5.13 | CX LogD: 5.11 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -1.17 |
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):