ID: ALA13115
Chembl Id: CHEMBL13115
PubChem CID: 135438191
Max Phase: Preclinical
Molecular Formula: C13H18N6O
Molecular Weight: 274.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CCC#N)CCn1cnc2c(O)nc(N)nc21
Standard InChI: InChI=1S/C13H18N6O/c1-13(2,4-3-6-14)5-7-19-8-16-9-10(19)17-12(15)18-11(9)20/h8H,3-5,7H2,1-2H3,(H3,15,17,18,20)
Standard InChI Key: AWDFTSRKFYMKCG-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: 274.33 | Molecular Weight (Monoisotopic): 274.1542 | AlogP: 1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 0.94 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.73 |
| 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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