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US9255090, 137 ID: ALA3986926
PubChem CID: 89649272
Max Phase: Preclinical
Molecular Formula: C22H25FN2O4
Molecular Weight: 400.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCNC(=O)N1CCc2c(F)ccc(-c3cc(CC(=O)O)ccc3OC)c2C1
Standard InChI: InChI=1S/C22H25FN2O4/c1-3-9-24-22(28)25-10-8-16-18(13-25)15(5-6-19(16)23)17-11-14(12-21(26)27)4-7-20(17)29-2/h4-7,11H,3,8-10,12-13H2,1-2H3,(H,24,28)(H,26,27)
Standard InChI Key: VJUWPYIFWYWCBM-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 -5.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -7.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -8.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -8.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 -3.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2358 -3.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 10 1 0
16 17 1 0
17 7 1 0
15 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
20 25 2 0
25 26 1 0
26 27 2 0
27 18 1 0
27 28 1 0
28 29 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: 400.45Molecular Weight (Monoisotopic): 400.1798AlogP: 3.61#Rotatable Bonds: 6Polar Surface Area: 78.87Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.19CX Basic pKa: ┄CX LogP: 3.22CX LogD: 0.18Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.78Np Likeness Score: -0.89
References 1. (2016) Heterocyclyl derivatives and their use as prostaglandin D2 receptor modulators,