| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084885
Max Phase: Preclinical
Molecular Formula: C30H35F2N3O2S
Molecular Weight: 539.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC[C@H]1CC[C@H](CNC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)c1ccccc1F
Standard InChI: InChI=1S/C30H35F2N3O2S/c31-25-12-13-26-24(17-25)11-14-29(27(26)16-23-4-3-15-33-18-23)34-19-21-7-9-22(10-8-21)20-35-38(36,37)30-6-2-1-5-28(30)32/h1-6,12-13,15,17-18,21-22,27,29,34-35H,7-11,14,16,19-20H2/t21-,22-,27?,29?
Standard InChI Key: CMGJXHPGPMBSBU-DWPPAMOISA-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: 539.69 | Molecular Weight (Monoisotopic): 539.2418 | AlogP: 5.38 | #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: 8.70 | CX Basic pKa: 10.82 | CX LogP: 4.69 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -0.96 |
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):