| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA551968
Max Phase: Preclinical
Molecular Formula: C27H29N3O3
Molecular Weight: 443.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1
Standard InChI: InChI=1S/C27H29N3O3/c1-15-4-7-17-3-2-12-28-24(17)23(15)29-25(31)18-8-5-16(6-9-18)14-30-26(32)21-19-10-11-20(13-19)22(21)27(30)33/h2-4,7,10-12,16,18-22H,5-6,8-9,13-14H2,1H3,(H,29,31)/t16-,18-,19-,20+,21-,22+
Standard InChI Key: LYRJDPVEZODWRJ-CIKGUOONSA-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: 443.55 | Molecular Weight (Monoisotopic): 443.2209 | AlogP: 4.10 | #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: 12.25 | CX Basic pKa: 3.89 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.01 |
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):