| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554365
Max Phase: Preclinical
Molecular Formula: C39H42N2O5
Molecular Weight: 618.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
Standard InChI: InChI=1S/C39H42N2O5/c1-45-39(44)36(25-29-17-19-34(20-18-29)46-28-31-11-5-2-6-12-31)40-37(42)26-30-21-23-41(24-22-30)38(43)27-35(32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-20,30,35-36H,21-28H2,1H3,(H,40,42)/t36-/m0/s1
Standard InChI Key: XQUIHRMCAROKEX-BHVANESWSA-N
Associated Targets(Human)
NCI-H1650 1118 Activities
Transcriptional coactivator YAP1 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 618.77 | Molecular Weight (Monoisotopic): 618.3094 | AlogP: 6.32 | #Rotatable Bonds: 13 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.19 | CX Basic pKa: | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.18 | Np Likeness Score: -0.61 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):