tert-butyl 4-(5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazine-1-carboxylate

ID: ALA4218784

PubChem CID: 145968488

Max Phase: Preclinical

Molecular Formula: C21H27N3O6

Molecular Weight: 417.46

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1

Standard InChI:  InChI=1S/C21H27N3O6/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)19(26)15-12-16(25)18-14(22-15)10-13(28-4)11-17(18)29-5/h10-12H,6-9H2,1-5H3,(H,22,25)

Standard InChI Key:  RGHTZRXUZTVFAB-UHFFFAOYSA-N

Molfile:  

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   18.2135  -16.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2130  -16.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6284  -16.8527    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:

    ALA4218784

    ---

Associated Targets(Human)

KOPN-8 (317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SUP-B15 (167 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SEM (217 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UoC-B1 (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THLE-2 (239 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

Calculated Properties

Molecular Weight: 417.46Molecular Weight (Monoisotopic): 417.1900AlogP: 2.24#Rotatable Bonds: 3
Polar Surface Area: 101.17Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.81CX Basic pKa: CX LogP: 1.65CX LogD: 1.65
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.82Np Likeness Score: -0.50

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source