| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800299
Max Phase: Preclinical
Molecular Formula: C31H34O7
Molecular Weight: 518.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)CC3)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
Standard InChI: InChI=1S/C31H34O7/c1-17-14-19-16-23(34-3)28(36-5)29(37-6)24(19)25-22(15-18-12-13-21(18)27(25)35-4)26(31(17,2)33)30(32)38-20-10-8-7-9-11-20/h7-11,15-17,26,33H,12-14H2,1-6H3/t17-,26-,31-/m0/s1
Standard InChI Key: UGKBUZRULUXLLI-HLSZOEHGSA-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: 518.61 | Molecular Weight (Monoisotopic): 518.2305 | AlogP: 5.12 | #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: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: 1.26 |
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):