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ID: ALA5170651
Max Phase: Preclinical
Molecular Formula: C22H21Cl2N5O2S
Molecular Weight: 490.42
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
Standard InChI: InChI=1S/C22H21Cl2N5O2S/c1-28-9-11-29(12-10-28)21(31)13-5-7-14(8-6-13)26-22-27-20(25)19(32-22)18(30)17-15(23)3-2-4-16(17)24/h2-8H,9-12,25H2,1H3,(H,26,27)
Standard InChI Key: DQMDXHWHDMGPCC-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: 490.42 | Molecular Weight (Monoisotopic): 489.0793 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 6.90 | CX LogP: 5.12 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.58 |
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):