| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589635
Max Phase: Preclinical
Molecular Formula: C32H35FN2O5
Molecular Weight: 546.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCN(C(=O)CCc2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Standard InChI: InChI=1S/C32H35FN2O5/c33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t29-/m0/s1
Standard InChI Key: VWGXEZDHRKTVOB-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: 546.64 | Molecular Weight (Monoisotopic): 546.2530 | AlogP: 4.78 | #Rotatable Bonds: 12 |
| Polar Surface Area: 95.94 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 4.79 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -0.80 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):