| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980962
Max Phase: Preclinical
Molecular Formula: C27H19F3N6O
Molecular Weight: 500.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nnc(-c2ccnc(C(F)(F)F)c2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1
Standard InChI: InChI=1S/C27H19F3N6O/c28-27(29,30)22-15-20(13-14-31-22)25-26(19-9-5-2-6-10-19)36(35-34-25)17-24(37)33-23-12-11-21(16-32-23)18-7-3-1-4-8-18/h1-16H,17H2,(H,32,33,37)
Standard InChI Key: AULPWQWMNBTWCD-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: 500.48 | Molecular Weight (Monoisotopic): 500.1572 | AlogP: 5.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 3.57 | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.54 |
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):