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(8-methyl-2-phenylquinolin-4-yl)(morpholino)methanone

ID: ALA4748026

PubChem CID: 698717

Max Phase: Preclinical

Molecular Formula: C21H20N2O2

Molecular Weight: 332.40

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(C(=O)N3CCOCC3)cc(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C21H20N2O2/c1-15-6-5-9-17-18(21(24)23-10-12-25-13-11-23)14-19(22-20(15)17)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3

Standard InChI Key:  RQMFVLVKVBTNBA-UHFFFAOYSA-N

Molfile:  

 
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    6.8454   -2.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5466   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565   -1.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2608   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

PLAUR Tchem Urokinase plasminogen activator surface receptor (147 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

Calculated Properties

Molecular Weight: 332.40Molecular Weight (Monoisotopic): 332.1525AlogP: 3.68#Rotatable Bonds: 2
Polar Surface Area: 42.43Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.13CX LogP: 3.76CX LogD: 3.76
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.72Np Likeness Score: -1.69

References

1. Bum-Erdene K,Liu D,Xu D,Ghozayel MK,Meroueh SO.  (2021)  Design and Synthesis of Fragment Derivatives with a Unique Inhibition Mechanism of the uPAR·uPA Interaction.,  12  (1): [PMID:33488965] [10.1021/acsmedchemlett.0c00422]

Source