| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296294
Max Phase: Preclinical
Molecular Formula: C12H14N6O4S
Molecular Weight: 338.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1N=O
Standard InChI: InChI=1S/C12H14N6O4S/c1-2-22-11-9(18-19)10(13)16-12(17-11)15-7-3-5-8(6-4-7)23(14,20)21/h3-6H,2H2,1H3,(H2,14,20,21)(H3,13,15,16,17)
Standard InChI Key: KPQFNABLUHMRMB-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin A 2220 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: 338.35 | Molecular Weight (Monoisotopic): 338.0797 | AlogP: 1.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.65 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.52 | CX Basic pKa: 3.48 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.55 |
References
| 1. Ece A, Sevin F. (2013) The discovery of potential cyclin A/CDK2 inhibitors: a combination of 3D QSAR pharmacophore modeling, virtual screening, and molecular docking studies, 22 (12): [10.1007/s00044-013-0571-y] |
Source
Source(1):