| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5090029
Max Phase: Preclinical
Molecular Formula: C16H19Cl2N3O2
Molecular Weight: 356.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cn(CCCCN)nc1-c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3
Standard InChI Key: XOCDXRVHDVXMSJ-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-4 30 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 356.25 | Molecular Weight (Monoisotopic): 355.0854 | AlogP: 3.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.14 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 3.78 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.51 |
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):