3'-(biphenyl-4-ylmethyl)-1-methyl-1H,3'H-2,5'-bibenzo[d]imidazole

ID: ALA2260195

PubChem CID: 76322889

Max Phase: Preclinical

Molecular Formula: C28H22N4

Molecular Weight: 414.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(-c2ccc3ncn(Cc4ccc(-c5ccccc5)cc4)c3c2)nc2ccccc21

Standard InChI:  InChI=1S/C28H22N4/c1-31-26-10-6-5-9-25(26)30-28(31)23-15-16-24-27(17-23)32(19-29-24)18-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-17,19H,18H2,1H3

Standard InChI Key:  NGACEHLABIFECX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.5275  -21.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2093  -21.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8240  -22.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0777  -21.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7379  -22.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9385  -22.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5309  -22.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7156  -22.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3069  -22.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7195  -23.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5334  -23.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9083  -20.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  8  9  2  0
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 14 17  1  0
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  2 23  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 24 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2260195

   1-Methyl-2-[3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]benzimidazole

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: 414.51

Molecular Weight (Monoisotopic): 414.1844

AlogP: 6.31

#Rotatable Bonds: 4

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.17

References

1. Mizuno CS, Chittiboyina AG, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan VT, Avery MA.  (2009)  Design, synthesis, and docking studies of telmisartan analogs for the treatment of metabolic syndrome,  18  (8): [10.1007/s00044-008-9153-9]

Source

Source(1):

• Scientific Literature