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8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid ID: ALA3115916
PubChem CID: 609426
Max Phase: Preclinical
Molecular Formula: C13H12ClNO2
Molecular Weight: 249.70
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
Standard InChI: InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
Standard InChI Key: XQVYWCCDLAHPNJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
12.8955 -15.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8944 -15.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6071 -16.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6053 -14.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3186 -15.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3175 -15.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0285 -16.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7451 -15.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3618 -14.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0304 -13.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2077 -13.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0308 -14.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7440 -15.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4598 -16.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4586 -17.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1729 -16.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1829 -14.7626 0.0000 Cl 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
14 15 1 0
14 16 2 0
8 14 1 0
1 17 1 0
M END 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
Calculated Properties Molecular Weight: 249.70Molecular Weight (Monoisotopic): 249.0557AlogP: 2.88#Rotatable Bonds: 1Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.36CX Basic pKa: 4.32CX LogP: 2.04CX LogD: -0.68Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.75Np Likeness Score: -0.24
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 ]