| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3970733
Max Phase: Preclinical
Molecular Formula: C27H21NO
Molecular Weight: 375.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H21NO/c29-27(22-13-11-21(12-14-22)20-6-2-1-3-7-20)28-18-19-10-15-26-24(16-19)17-23-8-4-5-9-25(23)26/h1-16H,17-18H2,(H,28,29)
Standard InChI Key: JLYUMHPSBGZNRP-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: 375.47 | Molecular Weight (Monoisotopic): 375.1623 | AlogP: 5.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | 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):