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

ID: ALA4449414

PubChem CID: 155520818

Max Phase: Preclinical

Molecular Formula: C24H22N4O3

Molecular Weight: 414.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1

Standard InChI:  InChI=1S/C24H22N4O3/c1-2-6-22-26-23-20(9-5-10-21(23)28(30)31)27(22)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)24(25)29/h3-5,7-14H,2,6,15H2,1H3,(H2,25,29)

Standard InChI Key:  ITOZNHZFLPQQQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.1931  -20.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718  -21.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528  -20.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4853  -22.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953  -21.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799  -21.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700  -20.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783  -19.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955  -19.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822  -18.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887  -18.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733  -18.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 20 21  1  0
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 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
 29 30  1  0
 29 31  2  0
  4 29  1  0
M  CHG  2  29   1  30  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4449414

   ---

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: 414.47

Molecular Weight (Monoisotopic): 414.1692

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 104.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.22

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.26

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