| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091543
Max Phase: Preclinical
Molecular Formula: C23H19N3O2
Molecular Weight: 369.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(-c2ccn[nH]2)cc1)Nc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C23H19N3O2/c27-23(16-28-21-12-8-19(9-13-21)22-14-15-24-26-22)25-20-10-6-18(7-11-20)17-4-2-1-3-5-17/h1-15H,16H2,(H,24,26)(H,25,27)
Standard InChI Key: NHLRIPNBBZMZFM-UHFFFAOYSA-N
Associated Targets(Human)
Probable protein-cysteine N-palmitoyltransferase porcupine 135 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2D6 33882 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 369.42 | Molecular Weight (Monoisotopic): 369.1477 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 2.61 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.61 |
References
| 1. Duraiswamy AJ, Lee MA, Madan B, Ang SH, Tan ES, Cheong WW, Ke Z, Pendharkar V, Ding LJ, Chew YS, Manoharan V, Sangthongpitag K, Alam J, Poulsen A, Ho SY, Virshup DM, Keller TH.. (2015) Discovery and Optimization of a Porcupine Inhibitor., 58 (15): [PMID:26110200] [10.1021/acs.jmedchem.5b00507] |
Source
Source(1):