| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188664
Max Phase: Preclinical
Molecular Formula: C22H17Cl2N5O2
Molecular Weight: 454.32
Associated Items:
Representations
Canonical SMILES: CC(=O)N(c1ccn2nccc2c1)c1cc(NC(=O)Cc2c(Cl)cccc2Cl)ccn1
Standard InChI: InChI=1S/C22H17Cl2N5O2/c1-14(30)29(17-7-10-28-16(12-17)6-9-26-28)21-11-15(5-8-25-21)27-22(31)13-18-19(23)3-2-4-20(18)24/h2-12H,13H2,1H3,(H,25,27,31)
Standard InChI Key: RUDCPBHIEYXMJR-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 4 516 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: 454.32 | Molecular Weight (Monoisotopic): 453.0759 | AlogP: 4.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 2.58 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.72 |
References
| 1. Sabnis RW.. (2022) Substituted N-Heteroaryl-N-Pyridinylacetamides as P2X4 Modulators for Treating Pain., 13 (5.0): [PMID:35586428] [10.1021/acsmedchemlett.2c00151] |
Source
Source(1):