| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470446
Max Phase: Preclinical
Molecular Formula: C38H47N3O4
Molecular Weight: 609.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCCCC1
Standard InChI: InChI=1S/C38H47N3O4/c42-36(27-31-22-24-41(25-23-31)37(43)21-18-29-10-4-1-5-11-29)40-35(38(44)39-33-14-8-3-9-15-33)26-30-16-19-34(20-17-30)45-28-32-12-6-2-7-13-32/h1-2,4-7,10-13,16-17,19-20,31,33,35H,3,8-9,14-15,18,21-28H2,(H,39,44)(H,40,42)/t35-/m0/s1
Standard InChI Key: NNTPGAONSCGEJP-DHUJRADRSA-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: 609.81 | Molecular Weight (Monoisotopic): 609.3567 | AlogP: 6.00 | #Rotatable Bonds: 13 |
| 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: 12.65 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: -0.77 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):