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ID: ALA5185990
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N6OS
Molecular Weight: 463.39
Associated Items:
ID: ALA5185990
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N6OS
Molecular Weight: 463.39
Associated Items:
Canonical SMILES: CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cn2)CC1
Standard InChI: InChI=1S/C20H20Cl2N6OS/c1-27-7-9-28(10-8-27)15-6-5-12(11-24-15)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,25,26)
Standard InChI Key: JWYHKDMZXSHNLA-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 463.39 | Molecular Weight (Monoisotopic): 462.0796 | AlogP: 4.15 | #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: 12.38 | CX Basic pKa: 7.59 | CX LogP: 5.30 | CX LogD: 4.90 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.99 |
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] |
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