| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082195
Max Phase: Preclinical
Molecular Formula: C21H19Cl2N3O3
Molecular Weight: 432.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCn1cc(C(=O)NCCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
Standard InChI: InChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)
Standard InChI Key: WJCVJAAKDIWERJ-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-4 30 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: 432.31 | Molecular Weight (Monoisotopic): 431.0803 | AlogP: 4.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 1.58 | CX LogP: 4.44 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.49 |
References
| 1. Sturbaut M, Bailly F, Coevoet M, Sileo P, Pugniere M, Liberelle M, Magnez R, Thuru X, Chartier-Harlin MC, Melnyk P, Gelin M, Allemand F, Guichou JF, Cotelle P.. (2021) Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors., 226 [PMID:34509860] [10.1016/j.ejmech.2021.113835] |
Source
Source(1):