| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535443
Max Phase: Preclinical
Molecular Formula: C33H37ClN2O5
Molecular Weight: 577.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C33H37ClN2O5/c1-40-33(39)30(21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27)35-31(37)22-26-17-19-36(20-18-26)32(38)16-11-24-7-12-28(34)13-8-24/h2-10,12-15,26,30H,11,16-23H2,1H3,(H,35,37)/t30-/m0/s1
Standard InChI Key: XFKXSFNSTWSSQL-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: 577.12 | Molecular Weight (Monoisotopic): 576.2391 | AlogP: 5.38 | #Rotatable Bonds: 12 |
| 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: 12.24 | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -0.77 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):