US8598217, 182

ID: ALA3660204

PubChem CID: 66614431

Max Phase: Preclinical

Molecular Formula: C26H22N6O3S

Molecular Weight: 498.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2ccc(S(=O)(=O)N3CCNCC3)cc2[nH]1

Standard InChI:  InChI=1S/C26H22N6O3S/c33-25(17-7-8-29-23(13-17)21-16-28-15-18-3-1-2-4-20(18)21)26-30-22-6-5-19(14-24(22)31-26)36(34,35)32-11-9-27-10-12-32/h1-8,13-16,27H,9-12H2,(H,30,31)

Standard InChI Key:  QEJMSQXNOLMRQP-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

CDK4 Cyclin-dependent kinase 4 (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Biocomponents

Calculated Properties

Molecular Weight: 498.57Molecular Weight (Monoisotopic): 498.1474AlogP: 3.00#Rotatable Bonds: 5
Polar Surface Area: 120.94Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.66CX Basic pKa: 7.33CX LogP: 1.48CX LogD: 1.48
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.36Np Likeness Score: -1.20

References

1.  (2013)  Imidazole derivatives and their use as modulators of cyclin dependent kinases, 

Source

Source(1):