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US9045389, 9 ID: ALA3673117
PubChem CID: 71060130
Max Phase: Preclinical
Molecular Formula: C29H24FN3O5
Molecular Weight: 513.53
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)cc2)cc1
Standard InChI: InChI=1S/C29H24FN3O5/c30-26-14-11-22(17-27(26)33(37)38)19-9-12-24(13-10-19)32-18-23-3-1-2-4-25(23)20-5-7-21(8-6-20)29(36)31-16-15-28(34)35/h1-14,17,32H,15-16,18H2,(H,31,36)(H,34,35)
Standard InChI Key: RNNUVFDEXIFTNE-UHFFFAOYSA-N
Molfile:
RDKit 2D
38 41 0 0 0 0 0 0 0 0999 V2000
6.2297 -5.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -7.2109 0.0000 O 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 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
-1.2990 0.7500 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
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 6.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 8.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 7.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 6.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2885 5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 8.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 9.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 9.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5195 10.3688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4805 8.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 7.5157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7771 6.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8190 8.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
12 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 23 1 0
26 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
35 29 1 0
34 36 1 0
36 37 2 0
36 38 1 0
M CHG 2 36 1 38 -1
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
Calculated Properties Molecular Weight: 513.53Molecular Weight (Monoisotopic): 513.1700AlogP: 5.88#Rotatable Bonds: 10Polar Surface Area: 121.57Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.37CX Basic pKa: 3.54CX LogP: 5.00CX LogD: 2.36Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.18Np Likeness Score: -1.12
References 1. (2015) Biphenyl derivatives useful as glucagon receptor antagonists,