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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:
RDKit 2D
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-1.7880 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 -0.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 1.1827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0730 -1.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3583 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0705 -0.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0705 -1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -1.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 1.1815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
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39 38 1 0
40 39 1 0
41 40 1 0
37 42 1 0
42 41 1 0
30 43 1 0
40 44 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 602.73Molecular Weight (Monoisotopic): 602.3181AlogP: 3.70#Rotatable Bonds: 5Polar Surface Area: 62.37Molecular Species: BASEHBA: 8HBD: 1#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 8.68CX LogP: 3.93CX LogD: 2.59Aromatic 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 ]