N,6-dibenzyl-1-cyclopentyl-1H-benzo[d]imidazol-4-amine

ID: ALA1098842

PubChem CID: 46888164

Max Phase: Preclinical

Molecular Formula: C26H27N3

Molecular Weight: 381.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CNc2cc(Cc3ccccc3)cc3c2ncn3C2CCCC2)cc1

Standard InChI:  InChI=1S/C26H27N3/c1-3-9-20(10-4-1)15-22-16-24(27-18-21-11-5-2-6-12-21)26-25(17-22)29(19-28-26)23-13-7-8-14-23/h1-6,9-12,16-17,19,23,27H,7-8,13-15,18H2

Standard InChI Key:  ZPTQTUVZLIPSMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -3.5821  -10.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008  -10.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689  -10.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6453  -13.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661  -12.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2789  -15.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614  -15.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457  -15.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526  -14.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059  -14.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184  -14.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842  -13.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  5  7  1  0
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 16 17  2  0
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  8  9  1  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
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 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 18 26  1  0
 12 14  1  0
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  6  1  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098842

   N,6-dibenzyl-1-cyclopentylbenzimidazol-4-amine

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: 381.52

Molecular Weight (Monoisotopic): 381.2205

AlogP: 6.35

#Rotatable Bonds: 6

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.04

CX LogP: 6.13

CX LogD: 6.11

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.50

References

1. Flaherty PT, Chopra I, Jain P, Yi S, Allen E, Cavanaugh J..  (2010)  Identification of benzimidazole-based inhibitors of the mitogen activated kinase-5 signaling pathway.,  20  (9): [PMID:20382528] [10.1016/j.bmcl.2010.03.033]

Source

Source(1):

• Scientific Literature