| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1671991
Max Phase: Preclinical
Molecular Formula: C22H18N2O2
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c1
Standard InChI: InChI=1S/C22H18N2O2/c1-12-6-5-7-14(10-12)24-17-11-13(2)20(23)19-18(17)21(25)15-8-3-4-9-16(15)22(19)26/h3-11,24H,23H2,1-2H3
Standard InChI Key: XIHYKDLGZJGNNS-UHFFFAOYSA-N
Associated Targets(non-human)
P2X purinoceptor 2 106 Activities
P2X purinoceptor 4 106 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 342.40 | Molecular Weight (Monoisotopic): 342.1368 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.63 | CX LogP: 6.51 | CX LogD: 6.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.61 |
References
| 1. Baqi Y, Hausmann R, Rosefort C, Rettinger J, Schmalzing G, Müller CE.. (2011) Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor., 54 (3): [PMID:21207957] [10.1021/jm1012193] |
Source
Source(1):