| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129172
Max Phase: Preclinical
Molecular Formula: C20H24N4OS
Molecular Weight: 368.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc[nH]1)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1
Standard InChI: InChI=1S/C20H24N4OS/c25-18(10-26-20-21-11-22-24-20)23-17-3-1-14(2-4-17)19-15-6-12-5-13(8-15)9-16(19)7-12/h1-4,11-13,15-16,19H,5-10H2,(H,23,25)(H,21,22,24)
Standard InChI Key: UYEFUFMISOSPRQ-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-1 34 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 368.51 | Molecular Weight (Monoisotopic): 368.1671 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 2.08 | CX LogP: 3.14 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.44 |
References
| 1. Gibault F, Sturbaut M, Bailly F, Melnyk P, Cotelle P.. (2018) Targeting Transcriptional Enhanced Associate Domains (TEADs)., 61 (12): [PMID:29251924] [10.1021/acs.jmedchem.7b00879] |
Source
Source(1):