| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203207
Max Phase: Preclinical
Molecular Formula: C14H15NOS
Molecular Weight: 245.35
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2NCCc3sccc32)c1
Standard InChI: InChI=1S/C14H15NOS/c1-16-11-4-2-3-10(9-11)14-12-6-8-17-13(12)5-7-15-14/h2-4,6,8-9,14-15H,5,7H2,1H3
Standard InChI Key: PINBQFFGXAFUKA-UHFFFAOYSA-N
Associated Targets(Human)
GID4 Tbio Glucose-induced degradation protein 4 homolog (98 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 245.35 | Molecular Weight (Monoisotopic): 245.0874 | AlogP: 2.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 3.11 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: -0.79 |
References
| 1. Chana CK, Maisonneuve P, Posternak G, Grinberg NGA, Poirson J, Ona SM, Ceccarelli DF, Mader P, St-Cyr DJ, Pau V, Kurinov I, Tang X, Deng D, Cui W, Su W, Kuai L, Soll R, Tyers M, Röst HL, Batey RA, Taipale M, Gingras AC, Sicheri F.. (2022) Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4., 65 (19.0): [PMID:36117290] [10.1021/acs.jmedchem.2c00509] |
Source
Source(1):