| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981277
Max Phase: Preclinical
Molecular Formula: C24H18N6OS
Molecular Weight: 438.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccsc2)cn1
Standard InChI: InChI=1S/C24H18N6OS/c31-22(27-21-7-6-19(14-26-21)20-10-13-32-16-20)15-30-24(18-4-2-1-3-5-18)23(28-29-30)17-8-11-25-12-9-17/h1-14,16H,15H2,(H,26,27,31)
Standard InChI Key: CFWNJEFUPBZUDD-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: 438.52 | Molecular Weight (Monoisotopic): 438.1263 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 3.76 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -2.15 |
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):