ID: ALA3616528
Chembl Id: CHEMBL3616528
Cas Number: 56160-64-6
PubChem CID: 12500507
Max Phase: Preclinical
Molecular Formula: C12H10N4O2
Molecular Weight: 242.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)c2c(ncn2Cc2ccccc2)[nH]1
Standard InChI: InChI=1S/C12H10N4O2/c17-11-9-10(14-12(18)15-11)13-7-16(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,17,18)
Standard InChI Key: XDUTVTQACWYOMX-UHFFFAOYSA-N
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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 |
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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: 242.24 | Molecular Weight (Monoisotopic): 242.0804 | AlogP: 0.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.26 | CX Basic pKa: ┄ | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -0.94 |
| 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] |
| 2. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876] [10.1016/j.ejmech.2020.112268] |
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