| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296291
Max Phase: Preclinical
Molecular Formula: C15H18N4O4S
Molecular Weight: 350.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C=O
Standard InChI: InChI=1S/C15H18N4O4S/c1-3-10(2)23-14-11(9-20)8-17-15(19-14)18-12-4-6-13(7-5-12)24(16,21)22/h4-10H,3H2,1-2H3,(H2,16,21,22)(H,17,18,19)/t10-/m1/s1
Standard InChI Key: OEHHKRVHXQAAQT-SNVBAGLBSA-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: 350.40 | Molecular Weight (Monoisotopic): 350.1049 | AlogP: 1.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 2.26 | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.27 |
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):