ID: ALA1651364
Chembl Id: CHEMBL1651364
PubChem CID: 14191021
Max Phase: Preclinical
Molecular Formula: C11H14N4O4S
Molecular Weight: 298.32
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-25740 | CHEMBL1651364|NSC-25740|BDBM50335309|Purine, 2-methylthio-9-beta-D-ribofuranosyl|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methylsulfanylpurin-9-yl)tetrahydrofuran-3,4-diol|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(methylthio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
Canonical SMILES: CSc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C11H14N4O4S/c1-20-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)19-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7-,8-,10-/m1/s1
Standard InChI Key: AQBXLSVGUYASIQ-FDDDBJFASA-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: 298.32 | Molecular Weight (Monoisotopic): 298.0736 | AlogP: -0.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.22 | CX LogP: -0.55 | CX LogD: -0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.42 |
| 1. Gillerman I, Fischer B.. (2011) Investigations into the origin of the molecular recognition of several adenosine deaminase inhibitors., 54 (1): [PMID:21138280] [10.1021/jm101286g] |
| 2. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094] |
Source(1):
