| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469116
Max Phase: Preclinical
Molecular Formula: C35H41N3O4
Molecular Weight: 567.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CC1
Standard InChI: InChI=1S/C35H41N3O4/c39-33(24-28-19-21-38(22-20-28)34(40)18-13-26-7-3-1-4-8-26)37-32(35(41)36-30-14-15-30)23-27-11-16-31(17-12-27)42-25-29-9-5-2-6-10-29/h1-12,16-17,28,30,32H,13-15,18-25H2,(H,36,41)(H,37,39)/t32-/m0/s1
Standard InChI Key: NZJHJFHACGAIJV-YTTGMZPUSA-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: 567.73 | Molecular Weight (Monoisotopic): 567.3097 | AlogP: 4.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: -0.83 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):