| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA558689
Max Phase: Preclinical
Molecular Formula: C22H19N3O3
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccn1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
Standard InChI: InChI=1S/C22H19N3O3/c26-20(24-12-16-3-1-2-10-23-16)13-6-8-17(9-7-13)25-21(27)18-14-4-5-15(11-14)19(18)22(25)28/h1-10,14-15,18-19H,11-12H2,(H,24,26)/t14-,15+,18-,19+
Standard InChI Key: PILKTCTWCIFXBV-FDCRZUCXSA-N
Associated Targets(Human)
Proto-oncogene protein Wnt-3 144 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: 373.41 | Molecular Weight (Monoisotopic): 373.1426 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.46 |
References
| 1. Lu J, Ma Z, Hsieh JC, Fan CW, Chen B, Longgood JC, Williams NS, Amatruda JF, Lum L, Chen C.. (2009) Structure-activity relationship studies of small-molecule inhibitors of Wnt response., 19 (14): [PMID:19410457] [10.1016/j.bmcl.2009.04.040] |
Source
Source(1):