| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462380
Max Phase: Preclinical
Molecular Formula: C30H32N4O2
Molecular Weight: 480.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
Standard InChI: InChI=1S/C30H32N4O2/c1-30(2,3)26-10-8-23(9-11-26)28-19-34(33-32-28)27-17-24(16-25(18-27)29(35)36)21-6-4-20(5-7-21)22-12-14-31-15-13-22/h4-11,16-19,22,31H,12-15H2,1-3H3,(H,35,36)
Standard InChI Key: RRNGYBIHFROIBV-UHFFFAOYSA-N
Associated Targets(Human)
Purinergic receptor P2Y14 692 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: 480.61 | Molecular Weight (Monoisotopic): 480.2525 | AlogP: 6.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 10.07 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.97 |
References
| 1. Junker A, Balasubramanian R, Ciancetta A, Uliassi E, Kiselev E, Martiriggiano C, Trujillo K, Mtchedlidze G, Birdwell L, Brown KA, Harden TK, Jacobson KA.. (2016) Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists., 59 (13): [PMID:27331270] [10.1021/acs.jmedchem.6b00044] |
Source
Source(1):