ID: ALA3426041
Chembl Id: CHEMBL3426041
PubChem CID: 118736863
Max Phase: Preclinical
Molecular Formula: C13H11N3OS
Molecular Weight: 257.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)cc(N)c2cc(-c3cncs3)ccc21
Standard InChI: InChI=1S/C13H11N3OS/c1-16-11-3-2-8(12-6-15-7-18-12)4-9(11)10(14)5-13(16)17/h2-7H,14H2,1H3
Standard InChI Key: ZSSLQHTYYXEMJM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 257.32 | Molecular Weight (Monoisotopic): 257.0623 | AlogP: 2.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.83 | CX LogP: 0.37 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.56 |
| 1. Haffner CD, Becherer JD, Boros EE, Cadilla R, Carpenter T, Cowan D, Deaton DN, Guo Y, Harrington W, Henke BR, Jeune MR, Kaldor I, Milliken N, Petrov KG, Preugschat F, Schulte C, Shearer BG, Shearer T, Smalley TL, Stewart EL, Stuart JD, Ulrich JC.. (2015) Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors., 58 (8): [PMID:25828863] [10.1021/jm502009h] |
Source(1):
