| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556979
Max Phase: Preclinical
Molecular Formula: C22H17N3OS
Molecular Weight: 371.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(-c2ccncc2)cc1)Nc1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C22H17N3OS/c26-21(25-22-24-20(15-27-22)19-4-2-1-3-5-19)14-16-6-8-17(9-7-16)18-10-12-23-13-11-18/h1-13,15H,14H2,(H,24,25,26)
Standard InChI Key: YLXBWBPZHOOGOX-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: Unknown | 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: 371.47 | Molecular Weight (Monoisotopic): 371.1092 | AlogP: 5.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.91 | CX Basic pKa: 5.08 | CX LogP: 4.85 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.69 |
References
| 1. Cheng D, Liu J, Han D, Zhang G, Gao W, Hsieh MH, Ng N, Kasibhatla S, Tompkins C, Li J, Steffy A, Sun F, Li C, Seidel HM, Harris JL, Pan S.. (2016) Discovery of Pyridinyl Acetamide Derivatives as Potent, Selective, and Orally Bioavailable Porcupine Inhibitors., 7 (7): [PMID:27437076] [10.1021/acsmedchemlett.6b00038] |
Source
Source(1):