ID: ALA3616526
Chembl Id: CHEMBL3616526
PubChem CID: 122189520
Max Phase: Preclinical
Molecular Formula: C19H23N5O4
Molecular Weight: 385.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2c(ncn2CCc2ccccc2)n(CCN2CCOCC2)c(=O)n1O
Standard InChI: InChI=1S/C19H23N5O4/c25-18-16-17(20-14-22(16)7-6-15-4-2-1-3-5-15)23(19(26)24(18)27)9-8-21-10-12-28-13-11-21/h1-5,14,27H,6-13H2
Standard InChI Key: XDMUHKKYUNALHW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 385.42 | Molecular Weight (Monoisotopic): 385.1750 | AlogP: 0.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.52 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.91 | CX Basic pKa: 5.69 | CX LogP: 0.28 | CX LogD: -0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
| 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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