| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3969251
Max Phase: Preclinical
Molecular Formula: C27H20N2O2
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(CNC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)ccn1
Standard InChI: InChI=1S/C27H20N2O2/c1-17-14-20(12-13-28-17)19-8-6-18(7-9-19)16-29-27(31)21-10-11-23-22-4-2-3-5-24(22)26(30)25(23)15-21/h2-15H,16H2,1H3,(H,29,31)
Standard InChI Key: YWCRALSBIZLTRU-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: 404.47 | Molecular Weight (Monoisotopic): 404.1525 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.78 | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.72 |
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):