N-benzyl-6-(2-fluorobenzyl)-1-isopropyl-1H-benzo[d]imidazol-4-amine

ID: ALA1097122

PubChem CID: 46888117

Max Phase: Preclinical

Molecular Formula: C24H24FN3

Molecular Weight: 373.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1cnc2c(NCc3ccccc3)cc(Cc3ccccc3F)cc21

Standard InChI:  InChI=1S/C24H24FN3/c1-17(2)28-16-27-24-22(26-15-18-8-4-3-5-9-18)13-19(14-23(24)28)12-20-10-6-7-11-21(20)25/h3-11,13-14,16-17,26H,12,15H2,1-2H3

Standard InChI Key:  DJLQVCDKPINDFB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.5285   -5.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -3.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -3.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -4.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6596   -6.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -6.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3529   -7.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -7.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -7.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -8.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -8.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -7.3892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  1  2  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
 21 22  1  0
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  5  6  2  0
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 23 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1097122

   N-benzyl-6-[(2-fluorophenyl)methyl]-1-propan-2-ylbenzimidazol-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: 373.48

Molecular Weight (Monoisotopic): 373.1954

AlogP: 5.96

#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: 6.03

CX LogP: 5.69

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.09

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