4-(4,5-di(biphenyl-4-yl)-1H-imidazol-2-yl)benzoic acid

ID: ALA1649741

Cas Number: 312320-13-1

PubChem CID: 2259006

Max Phase: Preclinical

Molecular Formula: C34H24N2O2

Molecular Weight: 492.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1

Standard InChI:  InChI=1S/C34H24N2O2/c37-34(38)30-21-19-29(20-22-30)33-35-31(27-15-11-25(12-16-27)23-7-3-1-4-8-23)32(36-33)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H,(H,35,36)(H,37,38)

Standard InChI Key:  NAQOLNGSQBINHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.5142   -7.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2360   -8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  9 10  2  0
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  2  3  1  0
 20 21  2  0
 10 11  1  0
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  5  6  2  0
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 11 12  2  0
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 24 25  2  0
  4  7  1  0
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  6  1  1  0
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  1  2  2  0
  3  4  2  0
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  7  8  2  0
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 32 33  2  0
 14 15  2  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 35 30  1  0
 15 30  1  0
 16 17  1  0
 33 36  1  0
 17 13  2  0
 36 37  2  0
  8  9  1  0
 36 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1649741

   4-[4,5-bis(4-phenylphenyl)-1H-imidazol-2-yl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.58

Molecular Weight (Monoisotopic): 492.1838

AlogP: 8.44

#Rotatable Bonds: 6

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa: 4.99

CX LogP: 7.26

CX LogD: 5.26

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.43

References

1. Lefas G, Chaconas G..  (2009)  High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete.,  53  (10): [PMID:19596868] [10.1128/aac.00529-09]

2. Hu X, Vujanac M, Southall N, Stebbins CE..  (2013)  Inhibitors of the Yersinia protein tyrosine phosphatase through high throughput and virtual screening approaches.,  23  (4): [PMID:23294700] [10.1016/j.bmcl.2012.12.018]

Source

Source(1):

• Scientific Literature