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ID: ALA5203750
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N6OS
Molecular Weight: 463.39
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCNCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
Standard InChI: InChI=1S/C20H20Cl2N6OS/c1-11-14(5-6-15(25-11)28-9-7-24-8-10-28)26-20-27-19(23)18(30-20)17(29)16-12(21)3-2-4-13(16)22/h2-6,24H,7-10,23H2,1H3,(H,26,27)
Standard InChI Key: TWQNXXRFGMYDMQ-UHFFFAOYSA-N
Associated Targets(Human)
CDK11A Tchem PITSLRE serine/threonine-protein kinase CDC2L2 (327 Activities)
CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
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CCND1 Tchem CDK6/cyclin D1 (322 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 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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Properties
| Molecular Weight: 463.39 | Molecular Weight (Monoisotopic): 462.0796 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.17 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 8.83 | CX LogP: 5.05 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.57 |
References
| 1. Li Z, Ishida R, Liu Y, Wang J, Li Y, Gao Y, Jiang J, Che J, Sheltzer JM, Robers MB, Zhang T, Westover KD, Nabet B, Gray NS.. (2022) Synthesis and Structure-Activity relationships of cyclin-dependent kinase 11 inhibitors based on a diaminothiazole scaffold., 238 [PMID:35597007] [10.1016/j.ejmech.2022.114433] |
Source
Source(1):