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4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid ID: ALA3115915
Cas Number: 354812-80-9
PubChem CID: 2872351
Product Number: B332983, Order Now?
Max Phase: Preclinical
Molecular Formula: C19H16BrNO2
Molecular Weight: 370.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
Standard InChI: InChI=1S/C19H16BrNO2/c20-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(19(22)23)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2,(H,22,23)
Standard InChI Key: VXYQVSHWFNVJAE-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
2.7490 -14.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -15.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -16.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -14.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 -14.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 -15.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 -16.2157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6028 -15.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2204 -14.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 -13.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -13.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8875 -14.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 -14.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -17.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 -17.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3150 -16.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3124 -17.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 -17.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 -17.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7381 -16.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0255 -15.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4508 -15.8007 0.0000 Br 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
21 23 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: 370.25Molecular Weight (Monoisotopic): 369.0364AlogP: 4.97#Rotatable Bonds: 2Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.56CX Basic pKa: 0.59CX LogP: 5.06CX LogD: 2.30Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.73Np 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 ]