ID: ALA3616519
Chembl Id: CHEMBL3616519
PubChem CID: 122189513
Max Phase: Preclinical
Molecular Formula: C18H22N4O3
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
Standard InChI: InChI=1S/C18H22N4O3/c1-2-3-7-11-21-16-15(17(23)22(25)18(21)24)20(13-19-16)12-10-14-8-5-4-6-9-14/h4-6,8-9,13,25H,2-3,7,10-12H2,1H3
Standard InChI Key: QJZWLILWASSSHU-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 342.40 | Molecular Weight (Monoisotopic): 342.1692 | AlogP: 2.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.05 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.20 | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 1.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.84 |
| 1. Jadhav GP, Kaur I, Maryati M, Airhihen B, Fischer PM, Winkler GS.. (2015) Discovery, synthesis and biochemical profiling of purine-2,6-dione derivatives as inhibitors of the human poly(A)-selective ribonuclease Caf1., 25 (19): [PMID:26299350] [10.1016/j.bmcl.2015.07.095] |
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