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1-cyclopropyl-3-((1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinolin-3(2H)-ylidene)methyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-2,3-dihydroquinolin-4(1H)-one

ID: ALA5281995

Max Phase: Preclinical

Molecular Formula: C34H40F2N6O2

Molecular Weight: 602.73

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)C(=O)C(/C=C2\CN(C4CC4)c4cc(N5CCNCC5)c(F)cc4C2=O)CN3C2CC2)CC1

Standard InChI:  InChI=1S/C34H40F2N6O2/c1-38-10-12-40(13-11-38)32-18-30-26(16-28(32)36)34(44)22(20-42(30)24-4-5-24)14-21-19-41(23-2-3-23)29-17-31(39-8-6-37-7-9-39)27(35)15-25(29)33(21)43/h14-18,22-24,37H,2-13,19-20H2,1H3/b21-14+

Standard InChI Key:  LOIBDAQLXGWZRH-KGENOOAVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5281995

    ---

Associated Targets(Human)

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
T-24 (2342 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PANC-1 (6144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BGC-823 (3035 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HGC-27 (1452 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CAPAN-1 (772 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

Calculated Properties

Molecular Weight: 602.73Molecular Weight (Monoisotopic): 602.3181AlogP: 3.70#Rotatable Bonds: 5
Polar Surface Area: 62.37Molecular Species: BASEHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.68CX LogP: 3.93CX LogD: 2.59
Aromatic Rings: 2Heavy Atoms: 44QED Weighted: 0.52Np Likeness Score: -0.37

References

1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]
2. Yu, Xufen and 6 more authors.  2017-01-05  Synthesis, evaluation, and CoMFA study of fluoroquinophenoxazine derivatives as bacterial topoisomerase IA inhibitors.  [PMID:27689733]
3. Klaeger, Susan S and 47 more authors.  2017-12-01  The target landscape of clinical kinase drugs.  [PMID:29191878]
4. Abraham, Adedoyin D and 18 more authors.  2019-11-27  Drug Design Targeting T-Cell Factor-Driven Epithelial-Mesenchymal Transition as a Therapeutic Strategy for Colorectal Cancer.  [PMID:31675229]

Source