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(S)-9-((R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid ID: ALA5272185
Max Phase: Preclinical
Molecular Formula: C20H25N3O4
Molecular Weight: 371.44
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]1COc2cc(N3CC[C@@H](C(C)(C)N)C3)cc3c(=O)c(C(=O)O)cn1c23
Standard InChI: InChI=1S/C20H25N3O4/c1-11-10-27-16-7-13(22-5-4-12(8-22)20(2,3)21)6-14-17(16)23(11)9-15(18(14)24)19(25)26/h6-7,9,11-12H,4-5,8,10,21H2,1-3H3,(H,25,26)/t11-,12+/m0/s1
Standard InChI Key: QZXHKGXLVGRUKU-NWDGAFQWSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-0.7197 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -1.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 1.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 1.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 -0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 1.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 2.6544 0.0000 C 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
10 11 1 0
12 11 1 0
13 12 1 0
5 13 1 0
11 14 1 1
7 15 2 0
8 16 1 0
16 17 2 0
16 18 1 0
19 1 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 19 1 0
22 24 1 1
24 25 1 0
24 26 1 0
24 27 1 0
M END 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: 371.44Molecular Weight (Monoisotopic): 371.1845AlogP: 2.22#Rotatable Bonds: 3Polar Surface Area: 97.79Molecular Species: ZWITTERIONHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 5.55CX Basic pKa: 10.11CX LogP: -0.73CX LogD: -0.73Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.86Np Likeness Score: -0.10
References 1. Gao F, Wang P, Yang H, Miao Q, Ma L, Lu G.. (2018) Recent developments of quinolone-based derivatives and their activities against Escherichia coli., 157 [PMID:30193220 ] [10.1016/j.ejmech.2018.08.095 ]