| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986815
Max Phase: Preclinical
Molecular Formula: C28H20F3N5O
Molecular Weight: 499.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nnc(-c2ccccc2C(F)(F)F)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1
Standard InChI: InChI=1S/C28H20F3N5O/c29-28(30,31)23-14-8-7-13-22(23)26-27(20-11-5-2-6-12-20)36(35-34-26)18-25(37)33-24-16-15-21(17-32-24)19-9-3-1-4-10-19/h1-17H,18H2,(H,32,33,37)
Standard InChI Key: XUKQUOPTNWPWMF-UHFFFAOYSA-N
Associated Targets(non-human)
Probable protein-cysteine N-palmitoyltransferase porcupine 165 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: 499.50 | Molecular Weight (Monoisotopic): 499.1620 | AlogP: 6.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 3.57 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -1.51 |
References
| 1. You L, Zhang C, Yarravarapu N, Morlock L, Wang X, Zhang L, Williams NS, Lum L, Chen C.. (2016) Development of a triazole class of highly potent Porcn inhibitors., 26 (24): [PMID:27876319] [10.1016/j.bmcl.2016.11.012] |
Source
Source(1):