| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296297
Max Phase: Preclinical
Molecular Formula: C18H23N5O2S
Molecular Weight: 373.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1
Standard InChI: InChI=1S/C18H23N5O2S/c1-26-14-9-5-8-13(10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H3,19,20,21,22)
Standard InChI Key: IVRFZKIYEBJQSW-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: 373.48 | Molecular Weight (Monoisotopic): 373.1572 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 3.78 | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.53 | 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):