| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984748
Max Phase: Preclinical
Molecular Formula: C23H18N4O
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc2c(c1)[nH]c1ccccc12
Standard InChI: InChI=1S/C23H18N4O/c28-23(25-14-16-5-8-18(9-6-16)27-12-11-24-15-27)17-7-10-20-19-3-1-2-4-21(19)26-22(20)13-17/h1-13,15,26H,14H2,(H,25,28)
Standard InChI Key: SUODFEDGMQFBNQ-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: 366.42 | Molecular Weight (Monoisotopic): 366.1481 | AlogP: 4.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 6.05 | CX LogP: 3.65 | CX LogD: 3.64 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.46 |
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):