(4-amino-2-((4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl)amino)thiazol-5-yl)(2,6-dichlorophenyl)methanone

ID: ALA5208491

PubChem CID: 168297497

Max Phase: Preclinical

Molecular Formula: C20H21Cl2N7OS

Molecular Weight: 478.41

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CCN(C)CC2)ncc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1

Standard InChI:  InChI=1S/C20H21Cl2N7OS/c1-11-14(10-24-19(25-11)29-8-6-28(2)7-9-29)26-20-27-18(23)17(31-20)16(30)15-12(21)4-3-5-13(15)22/h3-5,10H,6-9,23H2,1-2H3,(H,26,27)

Standard InChI Key:  WIZPFVWZYLEGII-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5208491

    ---

Associated Targets(Human)

CDK11A Tchem PITSLRE serine/threonine-protein kinase CDC2L2 (327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCND1 Tchem CDK6/cyclin D1 (322 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 478.41Molecular Weight (Monoisotopic): 477.0905AlogP: 3.86#Rotatable Bonds: 5
Polar Surface Area: 100.27Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 10.85CX Basic pKa: 7.31CX LogP: 4.81CX LogD: 4.55
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.53Np Likeness Score: -1.69

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