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ID: ALA594340
Max Phase: Preclinical
Molecular Formula: C20H23N5S
Molecular Weight: 365.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2ccc(/C=N/Nc3ncnc4sc(C(C)(C)C)cc34)cc2C1
Standard InChI: InChI=1S/C20H23N5S/c1-20(2,3)17-8-16-18(21-12-22-19(16)26-17)24-23-9-13-5-6-14-10-25(4)11-15(14)7-13/h5-9,12H,10-11H2,1-4H3,(H,21,22,24)/b23-9+
Standard InChI Key: WFMMLNBSFCDRIG-NUGSKGIGSA-N
Associated Targets(Human)
PC-6 212 Activities
HCT-116 91556 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 365.51 | Molecular Weight (Monoisotopic): 365.1674 | AlogP: 4.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.38 | CX LogP: 5.09 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.42 |
References
| 1. Horiuchi T, Nagata M, Kitagawa M, Akahane K, Uoto K.. (2009) Discovery of novel thieno[2,3-d]pyrimidin-4-yl hydrazone-based inhibitors of cyclin D1-CDK4: synthesis, biological evaluation and structure-activity relationships. Part 2., 17 (23): [PMID:19889545] [10.1016/j.bmc.2009.10.039] |
Source
Source(1):