| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547935
Max Phase: Preclinical
Molecular Formula: C36H43N3O4
Molecular Weight: 581.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC1CC1
Standard InChI: InChI=1S/C36H43N3O4/c40-34(24-29-19-21-39(22-20-29)35(41)18-15-27-7-3-1-4-8-27)38-33(36(42)37-25-30-11-12-30)23-28-13-16-32(17-14-28)43-26-31-9-5-2-6-10-31/h1-10,13-14,16-17,29-30,33H,11-12,15,18-26H2,(H,37,42)(H,38,40)/t33-/m0/s1
Standard InChI Key: GHVFAWLQIYJMER-XIFFEERXSA-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: 581.76 | Molecular Weight (Monoisotopic): 581.3254 | AlogP: 5.08 | #Rotatable Bonds: 14 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.58 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.28 | Np Likeness Score: -0.75 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):