ID: ALA5185990

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N6OS

Molecular Weight: 463.39

Associated Items:

Representations

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

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

Properties

Molecular Weight: 463.39Molecular Weight (Monoisotopic): 462.0796AlogP: 4.15#Rotatable Bonds: 5
Polar Surface Area: 87.38Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.38CX Basic pKa: 7.59CX LogP: 5.30CX LogD: 4.90
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -1.99

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