| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556622
Max Phase: Preclinical
Molecular Formula: C33H36Cl2N2O5
Molecular Weight: 611.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cc(Cl)cc(Cl)c2)CC1
Standard InChI: InChI=1S/C33H36Cl2N2O5/c1-41-33(40)30(19-23-7-10-29(11-8-23)42-22-25-5-3-2-4-6-25)36-31(38)20-24-13-15-37(16-14-24)32(39)12-9-26-17-27(34)21-28(35)18-26/h2-8,10-11,17-18,21,24,30H,9,12-16,19-20,22H2,1H3,(H,36,38)/t30-/m0/s1
Standard InChI Key: UQQQMKDRJROAIM-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: 611.57 | Molecular Weight (Monoisotopic): 610.2001 | AlogP: 6.03 | #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: 12.23 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -0.78 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):