| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3970071
Max Phase: Preclinical
Molecular Formula: C25H20N4O
Molecular Weight: 392.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cn2)ccn1
Standard InChI: InChI=1S/C25H20N4O/c1-16-12-18(10-11-26-16)22-9-6-17(14-27-22)15-28-25(30)19-7-8-21-20-4-2-3-5-23(20)29-24(21)13-19/h2-14,29H,15H2,1H3,(H,28,30)
Standard InChI Key: MALQHUPHFMVVLA-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: 392.46 | Molecular Weight (Monoisotopic): 392.1637 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 4.96 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.06 |
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):