ID: ALA443212
Chembl Id: CHEMBL443212
PubChem CID: 135516792
Max Phase: Preclinical
Molecular Formula: C12H20N6O3S
Molecular Weight: 328.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CCn1cnc2c(O)nc(N)nc21)CCS(N)(=O)=O
Standard InChI: InChI=1S/C12H20N6O3S/c1-12(2,4-6-22(14,20)21)3-5-18-7-15-8-9(18)16-11(13)17-10(8)19/h7H,3-6H2,1-2H3,(H2,14,20,21)(H3,13,16,17,19)
Standard InChI Key: OFKKAIVCUDNIFM-UHFFFAOYSA-N
| 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: 328.40 | Molecular Weight (Monoisotopic): 328.1318 | AlogP: 0.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.01 | CX Basic pKa: 0.94 | CX LogP: 0.12 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.83 |
| 1. Guida WC, Elliott RD, Thomas HJ, Secrist JA, Babu YS, Bugg CE, Erion MD, Ealick SE, Montgomery JA.. (1994) Structure-based design of inhibitors of purine nucleoside phosphorylase. 4. A study of phosphate mimics., 37 (8): [PMID:8164252] [10.1021/jm00034a008] |
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