(R)-2-Allyl-1-(7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-((1-methyl-4-(4-methylpiperazin-1-yl)-1H-indol-6-yl)amino)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

ID: ALA4856253

PubChem CID: 164611881

Max Phase: Preclinical

Molecular Formula: C32H37N9O2

Molecular Weight: 579.71

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3cc(N4CCN(C)CC4)c4ccn(C)c4c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2

Standard InChI:  InChI=1S/C32H37N9O2/c1-5-12-40-30(42)24-20-33-31(36-29(24)41(40)27-8-7-21-9-11-32(43,6-2)28(21)35-27)34-22-18-25-23(10-13-38(25)4)26(19-22)39-16-14-37(3)15-17-39/h5,7-8,10,13,18-20,43H,1,6,9,11-12,14-17H2,2-4H3,(H,33,34,36)/t32-/m1/s1

Standard InChI Key:  YCJRKXQUAGNADJ-JGCGQSQUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4856253

    ---

Associated Targets(Human)

WEE1 Tchem Serine/threonine-protein kinase WEE1 (1772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H23 (49055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 579.71Molecular Weight (Monoisotopic): 579.3070AlogP: 3.69#Rotatable Bonds: 7
Polar Surface Area: 109.27Molecular Species: NEUTRALHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.07CX Basic pKa: 7.91CX LogP: 4.03CX LogD: 3.40
Aromatic Rings: 5Heavy Atoms: 43QED Weighted: 0.28Np Likeness Score: -0.90

References

1. Huang PQ, Boren BC, Hegde SG, Liu H, Unni AK, Abraham S, Hopkins CD, Paliwal S, Samatar AA, Li J, Bunker KD..  (2021)  Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer.,  64  (17.0): [PMID:34423975] [10.1021/acs.jmedchem.1c01121]

Source