4'-((4-Chloro-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxamide

ID: ALA4527674

PubChem CID: 155544248

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O

Molecular Weight: 403.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(Cl)cccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1

Standard InChI:  InChI=1S/C24H22ClN3O/c1-2-6-22-27-23-20(25)9-5-10-21(23)28(22)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)24(26)29/h3-5,7-14H,2,6,15H2,1H3,(H2,26,29)

Standard InChI Key:  BVEXQGDXQBHFFA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.8204   -2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8193   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5315   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5297   -2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2383   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2386   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0214   -3.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5065   -3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0209   -2.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0134   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7213   -5.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7085   -5.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4155   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1322   -5.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1376   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4300   -4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8392   -6.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8310   -7.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5385   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2548   -7.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2590   -6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5509   -5.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5555   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2696   -4.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8460   -4.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3278   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7403   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5616   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5272   -1.4731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  1  0
  4 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527674

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.91

Molecular Weight (Monoisotopic): 403.1451

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.92

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.27

References

1. Schoepf AM, Salcher S, Obexer P, Gust R..  (2020)  Overcoming imatinib resistance in chronic myelogenous leukemia cells using non-cytotoxic cell death modulators.,  185  [PMID:31648125] [10.1016/j.ejmech.2019.111748]

Source

Source(1):

• Scientific Literature