| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193198
Max Phase: Preclinical
Molecular Formula: C35H43N5O2
Molecular Weight: 565.76
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2cc(-c3ccccc3)c(C=O)nc2n1CCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
Standard InChI: InChI=1S/C35H43N5O2/c1-4-5-15-33-37-31-23-30(27-11-7-6-8-12-27)32(24-41)38-34(31)40(33)19-10-18-39-20-16-26(17-21-39)28-13-9-14-29(22-28)36-35(42)25(2)3/h6-9,11-14,22-26H,4-5,10,15-21H2,1-3H3,(H,36,42)
Standard InChI Key: GMCGVFZGCFVHRD-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 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: 565.76 | Molecular Weight (Monoisotopic): 565.3417 | AlogP: 7.12 | #Rotatable Bonds: 12 |
| Polar Surface Area: 80.12 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 7.21 | CX LogD: 5.83 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: -1.08 |
References
| 1. Kang KM, Lee I, Nam H, Kim YC.. (2022) AI-based prediction of new binding site and virtual screening for the discovery of novel P2X3 receptor antagonists., 240 [PMID:35849939] [10.1016/j.ejmech.2022.114556] |
Source
Source(1):