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(2-fluorophenyl)(2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl)methanone ID: ALA1089357
PubChem CID: 46830155
Max Phase: Preclinical
Molecular Formula: C21H24FNO4
Molecular Weight: 373.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)c(C(=O)c2ccccc2F)c(O)c1CN1CCCCC1
Standard InChI: InChI=1S/C21H24FNO4/c1-26-17-12-18(27-2)19(20(24)14-8-4-5-9-16(14)22)21(25)15(17)13-23-10-6-3-7-11-23/h4-5,8-9,12,25H,3,6-7,10-11,13H2,1-2H3
Standard InChI Key: AOGSOEWUNWJFLJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
9.0444 -4.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0432 -5.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7581 -5.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4745 -5.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4716 -4.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7563 -3.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3284 -5.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6143 -5.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 -2.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4670 -2.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1896 -5.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1846 -3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9006 -4.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1814 -2.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9003 -5.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6155 -5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3294 -5.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3236 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6079 -3.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6005 -2.9645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.7579 -6.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0433 -6.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3301 -6.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 -6.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6132 -7.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0460 -7.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
12 14 2 0
2 7 1 0
13 15 2 0
3 4 2 0
15 16 1 0
7 8 1 0
16 17 2 0
17 18 1 0
6 9 1 0
18 19 2 0
19 13 1 0
4 5 1 0
19 20 1 0
9 10 1 0
3 21 1 0
2 3 1 0
21 22 1 0
22 23 1 0
4 11 1 0
5 6 2 0
5 12 1 0
6 1 1 0
12 13 1 0
22 27 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 373.42Molecular Weight (Monoisotopic): 373.1689AlogP: 3.77#Rotatable Bonds: 6Polar Surface Area: 59.00Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 5.66CX Basic pKa: 8.11CX LogP: 3.19CX LogD: 3.16Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.78Np Likeness Score: -0.44
References 1. Bandgar BP, Patil SA, Totre JV, Korbad BL, Gacche RN, Hote BS, Jalde SS, Chavan HV.. (2010) Synthesis and biological evaluation of nitrogen-containing benzophenone analogues as TNF-alpha and IL-6 inhibitors with antioxidant activity., 20 (7): [PMID:20207143 ] [10.1016/j.bmcl.2010.02.001 ]