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ID: ALA5173236
Max Phase: Preclinical
Molecular Formula: C22H24Cl2N6OS
Molecular Weight: 491.45
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCN(C)CC2C)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
Standard InChI: InChI=1S/C22H24Cl2N6OS/c1-12-11-29(3)9-10-30(12)17-8-7-16(13(2)26-17)27-22-28-21(25)20(32-22)19(31)18-14(23)5-4-6-15(18)24/h4-8,12H,9-11,25H2,1-3H3,(H,27,28)
Standard InChI Key: VPDSZVYUHWYXCW-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: 491.45 | Molecular Weight (Monoisotopic): 490.1109 | AlogP: 4.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 7.92 | CX LogP: 5.85 | CX LogD: 5.21 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.44 |
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):