| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA550499
Max Phase: Preclinical
Molecular Formula: C25H20N4O3
Molecular Weight: 424.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1)Nc1cccc2cccnc12
Standard InChI: InChI=1S/C25H20N4O3/c30-23-20-15-6-7-16(13-15)21(20)24(31)29(23)18-10-8-17(9-11-18)27-25(32)28-19-5-1-3-14-4-2-12-26-22(14)19/h1-12,15-16,20-21H,13H2,(H2,27,28,32)/t15-,16+,20-,21+
Standard InChI Key: BPXAFNCWBAHOMU-LPTDTENNSA-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: 424.46 | Molecular Weight (Monoisotopic): 424.1535 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 3.38 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.40 |
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):