| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474871
Max Phase: Preclinical
Molecular Formula: C31H34N2O5
Molecular Weight: 514.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C31H34N2O5/c1-37-31(36)28(20-23-12-14-27(15-13-23)38-22-25-8-4-2-5-9-25)32-29(34)21-24-16-18-33(19-17-24)30(35)26-10-6-3-7-11-26/h2-15,24,28H,16-22H2,1H3,(H,32,34)/t28-/m0/s1
Standard InChI Key: DMWKVBQWFQZLBS-NDEPHWFRSA-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: 514.62 | Molecular Weight (Monoisotopic): 514.2468 | AlogP: 4.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -0.77 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):