ID: ALA120006
Chembl Id: CHEMBL120006
PubChem CID: 9992468
Max Phase: Preclinical
Molecular Formula: C13H10N4O2
Molecular Weight: 254.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cnc2c(ncn2Cc2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C13H10N4O2/c18-10-6-14-12-11(13(19)16-10)15-8-17(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,16,18,19)
Standard InChI Key: PLBWRGKEENCFBR-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: 254.25 | Molecular Weight (Monoisotopic): 254.0804 | AlogP: 0.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.54 | CX Basic pKa: 0.54 | CX LogP: 1.17 | CX LogD: 1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -0.99 |
| 1. Rajappan V, Hosmane RS.. (1998) Synthesis and guanase inhibition studies of a novel ring-expanded purine analogue containing a 5:7-fused, planar, aromatic heterocyclic ring system., 8 (24): [PMID:9934488] [10.1016/s0960-894x(98)00672-6] |
Source(1):
