2'-(tert-butyl)-1-(2-morpholinoquinoline-4-carbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one

ID: ALA4743517

PubChem CID: 162646626

Max Phase: Preclinical

Molecular Formula: C28H33N5O4

Molecular Weight: 503.60

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(N4CCOCC4)nc4ccccc34)CC1)O2

Standard InChI:  InChI=1S/C28H33N5O4/c1-27(2,3)33-18-23-25(30-33)22(34)17-28(37-23)8-10-32(11-9-28)26(35)20-16-24(31-12-14-36-15-13-31)29-21-7-5-4-6-19(20)21/h4-7,16,18H,8-15,17H2,1-3H3

Standard InChI Key:  OUPHUVOKIDKTSX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4743517

    ---

Associated Targets(Human)

ACACA Tchem Acetyl-CoA carboxylase 1 (794 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 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: 503.60Molecular Weight (Monoisotopic): 503.2533AlogP: 3.66#Rotatable Bonds: 2
Polar Surface Area: 89.79Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.02CX LogP: 2.85CX LogD: 2.85
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.53Np Likeness Score: -1.40

References

1. Huang T,Wu X,Yan S,Liu T,Yin X.  (2021)  Synthesis and in vitro evaluation of novel spiroketopyrazoles as acetyl-CoA carboxylase inhibitors and potential antitumor agents.,  212  [PMID:33276990] [10.1016/j.ejmech.2020.113036]

Source