The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
4-(4-hydroxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid ID: ALA3115913
PubChem CID: 4182169
Max Phase: Preclinical
Molecular Formula: C19H16N2O5
Molecular Weight: 352.35
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
Standard InChI: InChI=1S/C19H16N2O5/c22-16-8-7-10(9-15(16)21(25)26)17-12-4-1-3-11(12)13-5-2-6-14(19(23)24)18(13)20-17/h1-3,5-9,11-12,17,20,22H,4H2,(H,23,24)
Standard InChI Key: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
2.8159 -9.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -9.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -10.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 -8.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 -9.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 -9.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -10.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6702 -9.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 -8.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9559 -7.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 -7.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 -8.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 -9.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -11.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -11.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -11.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3825 -10.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 -11.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 -11.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8073 -11.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8058 -10.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0931 -9.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5208 -11.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5200 -9.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5183 -9.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2345 -10.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
5 12 1 0
6 7 1 0
7 8 1 0
8 13 1 0
12 13 1 0
10 11 2 0
9 10 1 0
11 12 1 0
13 9 1 0
3 14 1 0
14 15 1 0
14 16 2 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
8 17 1 0
20 23 1 0
24 25 2 0
24 26 1 0
21 24 1 0
M CHG 2 24 1 26 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 352.35Molecular Weight (Monoisotopic): 352.1059AlogP: 3.83#Rotatable Bonds: 3Polar Surface Area: 112.70Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.56CX Basic pKa: 0.58CX LogP: 3.93CX LogD: 0.43Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.44Np Likeness Score: -0.44
References 1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E.. (2014) A biochemical screen for GroEL/GroES inhibitors., 24 (3): [PMID:24418775 ] [10.1016/j.bmcl.2013.12.100 ] 2. Abdeen S, Salim N, Mammadova N, Summers CM, Frankson R, Ambrose AJ, Anderson GG, Schultz PG, Horwich AL, Chapman E, Johnson SM.. (2016) GroEL/ES inhibitors as potential antibiotics., 26 (13): [PMID:27184767 ] [10.1016/j.bmcl.2016.04.089 ]