| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296295
Max Phase: Preclinical
Molecular Formula: C18H24N6O4S
Molecular Weight: 420.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1/C=N/O
Standard InChI: InChI=1S/C18H24N6O4S/c19-16-15(10-21-25)17(28-11-12-4-2-1-3-5-12)24-18(23-16)22-13-6-8-14(9-7-13)29(20,26)27/h6-10,12,25H,1-5,11H2,(H2,20,26,27)(H3,19,22,23,24)/b21-10+
Standard InChI Key: JPMKZYFDSNDPCM-UFFVCSGVSA-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: 420.50 | Molecular Weight (Monoisotopic): 420.1580 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 165.81 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.24 | CX Basic pKa: 5.04 | CX LogP: 2.81 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -1.18 |
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):