| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779743
Max Phase: Preclinical
Molecular Formula: C31H36O7
Molecular Weight: 520.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc(C)c(C)c1OC)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
Standard InChI: InChI=1S/C31H36O7/c1-17-14-22-25(27(35-6)19(17)3)24-20(16-23(34-5)28(36-7)29(24)37-8)15-18(2)31(4,33)26(22)30(32)38-21-12-10-9-11-13-21/h9-14,16,18,26,33H,15H2,1-8H3/t18-,26-,31-/m0/s1
Standard InChI Key: AAFSWZVIMJNAQQ-HBMMOJBUSA-N
Associated Targets(Human)
Neuropeptide FF receptor 2 533 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 520.62 | Molecular Weight (Monoisotopic): 520.2461 | AlogP: 5.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: 1.01 |
References
| 1. Nguyen T,Marusich J,Li JX,Zhang Y. (2020) Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development., 63 (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643] |
Source
Source(1):