| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348125
Max Phase: Preclinical
Molecular Formula: C19H20ClN5O7
Molecular Weight: 465.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCCOCCOCCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C19H20ClN5O7/c20-13-1-4-17(26)15(11-13)19(27)23-16-3-2-14(25(28)29)12-18(16)32-10-9-31-8-7-30-6-5-22-24-21/h1-4,11-12,26H,5-10H2,(H,23,27)
Standard InChI Key: AGAYKVGOFCYKJG-UHFFFAOYSA-N
Associated Targets(Human)
Frizzled-1 143 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: 465.85 | Molecular Weight (Monoisotopic): 465.1051 | AlogP: 3.93 | #Rotatable Bonds: 13 |
| Polar Surface Area: 168.92 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.11 | Np Likeness Score: -1.28 |
References
| 1. Mook RA, Chen M, Lu J, Barak LS, Lyerly HK, Chen W.. (2013) Small molecule modulators of Wnt/β-catenin signaling., 23 (7): [PMID:23453073] [10.1016/j.bmcl.2013.01.101] |
Source
Source(1):