| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA551506
Max Phase: Preclinical
Molecular Formula: C25H21N3O3
Molecular Weight: 411.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
Standard InChI: InChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20+,21-
Standard InChI Key: LFGACFGWTJMDPZ-BTYSMDAFSA-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: 411.46 | Molecular Weight (Monoisotopic): 411.1583 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| 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: 3.41 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.11 |
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):