| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098596
Max Phase: Preclinical
Molecular Formula: C22H18N2O3
Molecular Weight: 358.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c1
Standard InChI: InChI=1S/C22H18N2O3/c1-12-10-17(24-13-6-5-7-14(11-13)27-2)18-19(20(12)23)22(26)16-9-4-3-8-15(16)21(18)25/h3-11,24H,23H2,1-2H3
Standard InChI Key: RWIHERISEREYPS-UHFFFAOYSA-N
Associated Targets(Human)
Pyrimidinergic receptor P2Y4 598 Activities
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: 358.40 | Molecular Weight (Monoisotopic): 358.1317 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.53 | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.53 |
References
| 1. Rafehi M, Malik EM, Neumann A, Abdelrahman A, Hanck T, Namasivayam V, Müller CE, Baqi Y.. (2017) Development of Potent and Selective Antagonists for the UTP-Activated P2Y4 Receptor., 60 (7): [PMID:28306255] [10.1021/acs.jmedchem.7b00030] |
Source
Source(1):