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

ID: ALA4576586

PubChem CID: 155553771

Max Phase: Preclinical

Molecular Formula: C25H25N3O

Molecular Weight: 383.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25N3O/c1-3-7-23-27-24-17(2)8-6-11-22(24)28(23)16-18-12-14-19(15-13-18)20-9-4-5-10-21(20)25(26)29/h4-6,8-15H,3,7,16H2,1-2H3,(H2,26,29)

Standard InChI Key:  KOPWOOHIJLMRLC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4531  -11.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519  -11.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641  -12.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623  -10.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709  -11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712  -11.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540  -12.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391  -11.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535  -10.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460  -13.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539  -13.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411  -14.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481  -14.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649  -14.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702  -13.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626  -13.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718  -14.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -15.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916  -14.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1835  -14.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9023  -13.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786  -13.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604  -11.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729  -10.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942  -10.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -9.8844    0.0000 C   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:

   

   ALA4576586

   ---

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: 383.50

Molecular Weight (Monoisotopic): 383.1998

AlogP: 5.11

#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: 6.02

CX LogP: 5.49

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.15

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