| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4541847
Max Phase: Preclinical
Molecular Formula: C33H35N3O5
Molecular Weight: 553.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1
Standard InChI: InChI=1S/C33H35N3O5/c34-22-27-8-6-24(7-9-27)12-15-32(38)36-18-16-26(17-19-36)21-31(37)35-30(33(39)40)20-25-10-13-29(14-11-25)41-23-28-4-2-1-3-5-28/h1-11,13-14,26,30H,12,15-21,23H2,(H,35,37)(H,39,40)/t30-/m0/s1
Standard InChI Key: COYLJBBWZOSFCA-PMERELPUSA-N
Associated Targets(Human)
Transcriptional coactivator YAP1 194 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 553.66 | Molecular Weight (Monoisotopic): 553.2577 | AlogP: 4.51 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.73 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.34 | Np Likeness Score: -0.82 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):