| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4451887
Max Phase: Preclinical
Molecular Formula: C34H40N2O5
Molecular Weight: 556.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccccc2C)CC1
Standard InChI: InChI=1S/C34H40N2O5/c1-25-8-6-7-11-29(25)14-17-33(38)36-20-18-27(19-21-36)23-32(37)35-31(34(39)40-2)22-26-12-15-30(16-13-26)41-24-28-9-4-3-5-10-28/h3-13,15-16,27,31H,14,17-24H2,1-2H3,(H,35,37)/t31-/m0/s1
Standard InChI Key: BLIGPWPHPJFMLV-HKBQPEDESA-N
Associated Targets(Human)
NCI-H1650 1118 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: 556.70 | Molecular Weight (Monoisotopic): 556.2937 | AlogP: 5.04 | #Rotatable Bonds: 12 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -0.75 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):