| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288434
Max Phase: Preclinical
Molecular Formula: C31H35N5O6
Molecular Weight: 573.65
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CNC(C)=C(C(=O)OC)C1c1cccc(Nc2nnc(CN3CCC(c4cccc(OC)c4)CC3)o2)c1
Standard InChI: InChI=1S/C31H35N5O6/c1-19-27(30(38)41-4)28(25(17-32-19)29(37)40-3)22-8-5-9-23(15-22)33-31-35-34-26(42-31)18-36-13-11-20(12-14-36)21-7-6-10-24(16-21)39-2/h5-10,15-17,20,28,32H,11-14,18H2,1-4H3,(H,33,35)
Standard InChI Key: VJONTMHVHWZZQR-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide Y receptor type 1 5019 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 573.65 | Molecular Weight (Monoisotopic): 573.2587 | AlogP: 4.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.05 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.72 | CX Basic pKa: 6.83 | CX LogP: 2.70 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.35 | Np Likeness Score: -0.98 |
References
| 1. Ronchetti R, Moroni G, Carotti A, Gioiello A, Camaioni E.. (2021) Recent advances in urea- and thiourea-containing compounds: focus on innovative approaches in medicinal chemistry and organic synthesis., 12 (7.0): [PMID:34355177] [10.1039/D1MD00058F] |
Source
Source(1):