| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084895
Max Phase: Preclinical
Molecular Formula: C31H39N3O3S
Molecular Weight: 533.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCC(NC[C@H]1CC[C@H](CNS(=O)(=O)c3ccccc3)CC1)C2Cc1cccnc1
Standard InChI: InChI=1S/C31H39N3O3S/c1-37-27-14-15-29-26(19-27)13-16-31(30(29)18-25-6-5-17-32-20-25)33-21-23-9-11-24(12-10-23)22-34-38(35,36)28-7-3-2-4-8-28/h2-8,14-15,17,19-20,23-24,30-31,33-34H,9-13,16,18,21-22H2,1H3/t23-,24-,30?,31?
Standard InChI Key: OMXFBWUCMLOHPQ-HPELYDOMSA-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: 533.74 | Molecular Weight (Monoisotopic): 533.2712 | AlogP: 5.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.32 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.10 | CX Basic pKa: 10.93 | CX LogP: 4.51 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -0.54 |
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):