ID: ALA564783
Chembl Id: CHEMBL564783
PubChem CID: 45267204
Max Phase: Preclinical
Molecular Formula: C25H25N3O3
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1[C@@H]2[C@H](C(=O)N1[C@H]1CC[C@H](C(=O)Nc3cccc4cccnc34)CC1)[C@@H]1C=C[C@H]2C1
Standard InChI: InChI=1S/C25H25N3O3/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/h1-7,12,15-18,20-21H,8-11,13H2,(H,27,29)/t15-,16-,17+,18-,20-,21+
Standard InChI Key: HWBJWUBGNFSNFM-AQKQGEKGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 415.49 | Molecular Weight (Monoisotopic): 415.1896 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.27 | CX Basic pKa: 3.42 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.07 |
| 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] |
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