| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514183
Max Phase: Preclinical
Molecular Formula: C32H34Cl2N2O5
Molecular Weight: 597.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Standard InChI: InChI=1S/C32H34Cl2N2O5/c33-27-12-8-22(18-28(27)34)9-13-31(38)36-16-14-24(15-17-36)20-30(37)35-29(32(39)40)19-23-6-10-26(11-7-23)41-21-25-4-2-1-3-5-25/h1-8,10-12,18,24,29H,9,13-17,19-21H2,(H,35,37)(H,39,40)/t29-/m0/s1
Standard InChI Key: ONIFKINOIPEIMC-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: 597.54 | Molecular Weight (Monoisotopic): 596.1845 | AlogP: 5.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 95.94 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -0.77 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):