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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:  

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M  END

Alternative Forms

  1. Parent:

    ALA3115909

    ---

Associated Targets(non-human)

groL GroEL/GroES (1042 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 678.75Molecular Weight (Monoisotopic): 678.2267AlogP: 10.20#Rotatable Bonds: 9
Polar Surface Area: 131.96Molecular Species: ACIDHBA: 4HBD: 4
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.45CX Basic pKa: 5.29CX LogP: 7.67CX LogD: 3.63
Aromatic 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]

Source