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ID: ALA5271585
Max Phase: Preclinical
Molecular Formula: C26H26FN7O3S
Molecular Weight: 535.61
Associated Items:
Names and Identifiers Canonical SMILES: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4n[nH]c(=S)n4/N=C/c4ccccc4O)cn1c23
Standard InChI: InChI=1S/C26H26FN7O3S/c1-15-14-37-24-21-17(11-19(27)22(24)32-9-7-31(2)8-10-32)23(36)18(13-33(15)21)25-29-30-26(38)34(25)28-12-16-5-3-4-6-20(16)35/h3-6,11-13,15,35H,7-10,14H2,1-2H3,(H,30,38)/b28-12+
Standard InChI Key: CYDGQCMFZVCIBE-KVSWJAHQSA-N
Molfile:
RDKit 2D
38 43 0 0 0 0 0 0 0 0999 V2000
-1.4212 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 -0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4212 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -0.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 -1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 -0.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 -0.0971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 -0.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 1.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 2.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 2.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 1.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 1.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 1.8343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1161 0.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 -1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 -2.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 -1.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1268 -0.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
3 7 1 0
8 7 1 0
9 8 2 0
10 9 1 0
4 10 1 0
11 10 1 0
12 11 1 0
13 12 1 0
5 13 1 0
14 6 1 0
14 15 1 0
16 15 1 0
17 16 1 0
18 17 1 0
14 19 1 0
19 18 1 0
17 20 1 0
11 21 1 0
7 22 2 0
1 23 1 0
24 8 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 24 1 0
27 29 2 0
28 30 1 0
30 31 2 0
31 32 1 0
33 32 2 0
34 33 1 0
35 34 2 0
36 35 1 0
37 36 2 0
32 37 1 0
33 38 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 535.61Molecular Weight (Monoisotopic): 535.1802AlogP: 3.35#Rotatable Bonds: 4Polar Surface Area: 103.91Molecular Species: NEUTRALHBA: 10HBD: 2#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 7.29CX Basic pKa: 6.05CX LogP: 3.73CX LogD: 3.59Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -0.86
References 1. Ahadi H, Emami S.. (2020) Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies., 187 [PMID:31881454 ] [10.1016/j.ejmech.2019.111970 ]