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4,4'-(4,4'-(biphenyl-4,4'-diyl)bis(5-phenyl-1H-imidazole-4,2-diyl))dibenzoic acid ID: ALA3115909
PubChem CID: 136224217
Max Phase: Preclinical
Molecular Formula: C44H30N4O4
Molecular Weight: 678.75
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
Standard InChI: InChI=1S/C44H30N4O4/c49-43(50)35-23-19-33(20-24-35)41-45-37(29-7-3-1-4-8-29)39(47-41)31-15-11-27(12-16-31)28-13-17-32(18-14-28)40-38(30-9-5-2-6-10-30)46-42(48-40)34-21-25-36(26-22-34)44(51)52/h1-26H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
Standard InChI Key: GXRUWXQJEVKSSC-UHFFFAOYSA-N
Molfile:
RDKit 2D
52 59 0 0 0 0 0 0 0 0999 V2000
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8.7095 -10.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1208 -9.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7091 -8.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4746 -9.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9426 -9.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.1796 -10.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5934 -9.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3528 -8.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4219 -9.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9079 -10.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6929 -10.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6919 -9.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1573 -9.0095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 -9.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3752 -10.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -10.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 -8.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2248 -8.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -9.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5539 -11.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1187 -11.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5098 -12.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -12.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7695 -11.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3759 -11.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5081 -11.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6814 -11.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2783 -11.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7007 -12.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5307 -12.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9300 -11.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4143 -8.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1179 -9.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8436 -8.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8667 -8.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1582 -7.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4355 -8.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -6.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 -8.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5923 -7.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2963 -8.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6139 -6.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
3 7 1 0
16 17 2 0
14 15 1 0
13 14 2 0
15 16 1 0
17 13 1 0
10 13 1 0
21 22 1 0
19 20 2 0
18 19 1 0
20 21 1 0
22 18 2 0
6 18 1 0
23 24 2 0
24 25 1 0
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20 23 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 29 1 0
22 29 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 35 1 0
14 35 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 41 1 0
16 41 1 0
26 47 1 0
47 48 2 0
47 49 1 0
44 50 1 0
50 51 1 0
50 52 2 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: 678.75Molecular Weight (Monoisotopic): 678.2267AlogP: 10.20#Rotatable Bonds: 9Polar Surface Area: 131.96Molecular Species: ACIDHBA: 4HBD: 4#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.45CX Basic pKa: 5.29CX LogP: 7.67CX LogD: 3.63Aromatic Rings: 8Heavy Atoms: 52QED Weighted: 0.12Np Likeness Score: -0.32
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 ]