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Roniciclib
ID: ALA5287128
Chembl Id: CHEMBL5287128
Max Phase: Preclinical
Molecular Formula: C18H22F3N5O2S
Molecular Weight: 429.47
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
Standard InChI: InChI=1S/C18H22F3N5O2S/c1-10(11(2)27)24-16-15(18(19,20)21)9-23-17(26-16)25-12-3-5-13(6-4-12)29(22,28)14-7-8-14/h3-6,9-11,14,22,27H,7-8H2,1-2H3,(H2,23,24,25,26)/t10-,11-,29+/m1/s1
Standard InChI Key: CBARNMHMGRVVLO-SRQXXRKNSA-N
Alternative Forms
Associated Targets(Human)
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
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CCNT1 Tchem CDK9/Cyclin T (16 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B (899 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 429.47 | Molecular Weight (Monoisotopic): 429.1446 | AlogP: 3.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.32 | CX Basic pKa: 3.99 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.99 |
References
| 1. Huang Z, Wang T, Wang C, Fan Y.. (2022) CDK9 inhibitors in cancer research., 13 (6.0): [PMID:35814933] [10.1039/d2md00040g] |
Source
Source(1):