| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584586
Max Phase: Preclinical
Molecular Formula: C31H36N2O4
Molecular Weight: 500.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C31H36N2O4/c1-36-31(35)29(20-24-12-14-28(15-13-24)37-23-27-10-6-3-7-11-27)32-30(34)21-25-16-18-33(19-17-25)22-26-8-4-2-5-9-26/h2-15,25,29H,16-23H2,1H3,(H,32,34)/t29-/m0/s1
Standard InChI Key: JBUJNBTWYCITLC-LJAQVGFWSA-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: 500.64 | Molecular Weight (Monoisotopic): 500.2675 | AlogP: 4.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 67.87 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.31 | CX Basic pKa: 8.75 | CX LogP: 5.01 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.73 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):