5-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)quinazolin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

ID: ALA5208355

PubChem CID: 168296334

Max Phase: Preclinical

Molecular Formula: C25H22N6O

Molecular Weight: 422.49

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CC4CC3CO4)c2c1

Standard InChI:  InChI=1S/C25H22N6O/c1-30-23(8-10-27-30)15-5-6-22-20(11-15)25(31-13-17-12-16(31)14-32-17)29-24(28-22)19-3-2-4-21-18(19)7-9-26-21/h2-11,16-17,26H,12-14H2,1H3

Standard InChI Key:  QMZZDONBTKFKIF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5208355

    ---

Associated Targets(Human)

ATR Tchem Serine-protein kinase ATR (986 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: 422.49Molecular Weight (Monoisotopic): 422.1855AlogP: 4.16#Rotatable Bonds: 3
Polar Surface Area: 71.86Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.53CX LogP: 4.34CX LogD: 4.34
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.47Np Likeness Score: -0.67

References

1. Bin H, Chen P, Wu M, Wang F, Lin G, Pan S, Liu J, Mu B, Nan J, Huang Q, Li L, Yang S..  (2022)  Discovery of a potent and highly selective inhibitor of ataxia telangiectasia mutated and Rad3-Related (ATR) kinase: Structural activity relationship and antitumor activity both in vitro and in vivo.,  232  [PMID:35183872] [10.1016/j.ejmech.2022.114187]

Source