| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282821
Max Phase: Preclinical
Molecular Formula: C12H8Cl2N4
Molecular Weight: 279.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: ClCc1nc(Cl)c2cnn(-c3ccccc3)c2n1
Standard InChI: InChI=1S/C12H8Cl2N4/c13-6-10-16-11(14)9-7-15-18(12(9)17-10)8-4-2-1-3-5-8/h1-5,7H,6H2
Standard InChI Key: ZOANCJOAKNNRRG-UHFFFAOYSA-N
Associated Targets(Human)
G-361 890 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 279.13 | Molecular Weight (Monoisotopic): 278.0126 | AlogP: 3.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.18 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: -2.06 |
References
| 1. Devarakonda M, Doonaboina R, Vanga S, Vemu J, Boni S, Mailavaram RP. (2013) Synthesis of novel 2-alkyl-4-substituted-amino-pyrazolo[3,4-d]pyrimidines as new leads for anti-bacterial and anti-cancer activity, 22 (3): [10.1007/s00044-012-0084-0] |
Source
Source(1):