| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450765
Max Phase: Preclinical
Molecular Formula: C20H25N3O3
Molecular Weight: 355.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(CN)cc(C(N)=O)cc1OCCCN1Cc2ccccc2C1
Standard InChI: InChI=1S/C20H25N3O3/c1-25-19-17(11-21)9-16(20(22)24)10-18(19)26-8-4-7-23-12-14-5-2-3-6-15(14)13-23/h2-3,5-6,9-10H,4,7-8,11-13,21H2,1H3,(H2,22,24)
Standard InChI Key: ALBOITFSHDMCRJ-UHFFFAOYSA-N
Associated Targets(Human)
SPIN1 Tchem Spindlin-1 (66 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: 355.44 | Molecular Weight (Monoisotopic): 355.1896 | AlogP: 2.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.29 | CX LogP: 1.19 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.85 |
References
| 1. Xiong Y, Greschik H, Johansson C, Seifert L, Bacher J, Park KS, Babault N, Martini M, Fagan V, Li F, Chau I, Christott T, Dilworth D, Barsyte-Lovejoy D, Vedadi M, Arrowsmith CH, Brennan P, Fedorov O, Jung M, Farnie G, Liu J, Oppermann U, Schüle R, Jin J.. (2019) Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1)., 62 (20): [PMID:31260300] [10.1021/acs.jmedchem.9b00522] |
Source
Source(1):