| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084889
Max Phase: Preclinical
Molecular Formula: C27H36N2O3S
Molecular Weight: 468.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCC1c2ccc(O)cc2CCC1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C27H36N2O3S/c1-2-6-26-25-15-14-23(30)17-22(25)13-16-27(26)28-18-20-9-11-21(12-10-20)19-29-33(31,32)24-7-4-3-5-8-24/h2-5,7-8,14-15,17,20-21,26-30H,1,6,9-13,16,18-19H2/t20-,21-,26?,27?
Standard InChI Key: PAQODBFVSXXTHF-VNJSAXHHSA-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: 468.66 | Molecular Weight (Monoisotopic): 468.2447 | AlogP: 4.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.43 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 11.13 | CX LogP: 4.25 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.10 |
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):