| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983462
Max Phase: Preclinical
Molecular Formula: C24H17N3O2
Molecular Weight: 379.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc2c(c1)oc1ccccc12)c1ccc(-c2cnccn2)cc1
Standard InChI: InChI=1S/C24H17N3O2/c28-24(18-8-6-17(7-9-18)21-15-25-11-12-26-21)27-14-16-5-10-20-19-3-1-2-4-22(19)29-23(20)13-16/h1-13,15H,14H2,(H,27,28)
Standard InChI Key: VYCNSPHXPXIAHF-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: 379.42 | Molecular Weight (Monoisotopic): 379.1321 | AlogP: 4.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.60 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.05 |
References
| 1. Xu Z, Xu X, O'Laoi R, Ma H, Zheng J, Chen S, Luo L, Hu Z, He S, Li J, Zhang H, Zhang X.. (2016) Design, synthesis, and evaluation of novel porcupine inhibitors featuring a fused 3-ring system based on the 'reversed' amide scaffold., 24 (22): [PMID:27692509] [10.1016/j.bmc.2016.09.041] |
Source
Source(1):