(S)-(4-((4-((2,2-Dimethyltetrahydro-2H-pyran-4-yl)oxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)-(morpholino)methanone

ID: ALA4560226

PubChem CID: 155558488

Max Phase: Preclinical

Molecular Formula: C25H31N5O5

Molecular Weight: 481.55

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1

Standard InChI:  InChI=1S/C25H31N5O5/c1-25(2)15-17(7-11-34-25)35-22-18-6-8-26-21(18)28-24(29-22)27-19-5-4-16(14-20(19)32-3)23(31)30-9-12-33-13-10-30/h4-6,8,14,17H,7,9-13,15H2,1-3H3,(H2,26,27,28,29)/t17-/m0/s1

Standard InChI Key:  PPEKRZNRKJKHGW-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4560226

    ---

Associated Targets(Human)

CAL-51 (262 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: 481.55Molecular Weight (Monoisotopic): 481.2325AlogP: 3.52#Rotatable Bonds: 6
Polar Surface Area: 110.83Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.83CX Basic pKa: 4.66CX LogP: 2.65CX LogD: 2.65
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.55Np Likeness Score: -0.81

References

1. Riggs JR, Elsner J, Cashion D, Robinson D, Tehrani L, Nagy M, Fultz KE, Krishna Narla R, Peng X, Tran T, Kulkarni A, Bahmanyar S, Condroski K, Pagarigan B, Fenalti G, LeBrun L, Leftheris K, Zhu D, Boylan JF..  (2019)  Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy.,  62  (9): [PMID:30998356] [10.1021/acs.jmedchem.8b01869]

Source