| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460512
Max Phase: Preclinical
Molecular Formula: C32H36N2O5
Molecular Weight: 528.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)Cc2ccccc2)CC1
Standard InChI: InChI=1S/C32H36N2O5/c1-38-32(37)29(20-25-12-14-28(15-13-25)39-23-27-10-6-3-7-11-27)33-30(35)21-26-16-18-34(19-17-26)31(36)22-24-8-4-2-5-9-24/h2-15,26,29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1
Standard InChI Key: NJHFENJMDCJHSR-LJAQVGFWSA-N
Associated Targets(Human)
NCI-H1650 1118 Activities
NCI-H2170 227 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H2286 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Transcriptional coactivator YAP1 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 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: 528.65 | Molecular Weight (Monoisotopic): 528.2624 | AlogP: 4.34 | #Rotatable Bonds: 11 |
| 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: 12.18 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: -0.69 |
References
| 1. (2018) Yap1 inhibitors that target the interaction of yap1 with oct4, |
Source
Source(1):