| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443391
Max Phase: Preclinical
Molecular Formula: C27H26N4O2
Molecular Weight: 438.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
Standard InChI: InChI=1S/C27H26N4O2/c1-18-2-4-22(5-3-18)26-17-31(30-29-26)25-15-23(14-24(16-25)27(32)33)20-8-6-19(7-9-20)21-10-12-28-13-11-21/h2-9,14-17,21,28H,10-13H2,1H3,(H,32,33)
Standard InChI Key: UYMNTEOUTDMYKD-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: 438.53 | Molecular Weight (Monoisotopic): 438.2056 | AlogP: 5.07 | #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: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.95 |
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):