| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474075
Max Phase: Preclinical
Molecular Formula: C35H42N2O6
Molecular Weight: 586.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1
Standard InChI: InChI=1S/C35H42N2O6/c1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29/h4-12,14-17,28,32H,3,13,18-25H2,1-2H3,(H,36,38)/t32-/m0/s1
Standard InChI Key: QKPHMHGXXVLNMK-YTTGMZPUSA-N
Associated Targets(Human)
NCI-H1650 1118 Activities
Transcriptional coactivator YAP1 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 586.73 | Molecular Weight (Monoisotopic): 586.3043 | AlogP: 5.13 | #Rotatable Bonds: 14 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.26 | Np Likeness Score: -0.68 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):