N-Cyclohexyl-6-methyl-1H-benzo[d]imidazol-2-amine

ID: ALA4789725

PubChem CID: 71190137

Max Phase: Preclinical

Molecular Formula: C14H19N3

Molecular Weight: 229.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(NC3CCCCC3)[nH]c2c1

Standard InChI:  InChI=1S/C14H19N3/c1-10-7-8-12-13(9-10)17-14(16-12)15-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,15,16,17)

Standard InChI Key:  MDRKPSRDAHDJTF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.0730   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -3.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -2.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -2.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -2.0324    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  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789725

   N-cyclohexyl-6-methyl-1H-benzimidazol-2-amine

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: 229.33

Molecular Weight (Monoisotopic): 229.1579

AlogP: 3.62

#Rotatable Bonds: 2

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.62

CX Basic pKa: 7.17

CX LogP: 3.73

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -1.16

References

1. Benchekroun M,Ermolenko L,Tran MQ,Vagneux A,Nedev H,Delehouzé C,Souab M,Baratte B,Josselin B,Iorga BI,Ruchaud S,Bach S,Al-Mourabit A.  (2020)  Discovery of simplified benzazole fragments derived from the marine benzosceptrin B as necroptosis inhibitors involving the receptor interacting protein Kinase-1.,  201  [PMID:32659605] [10.1016/j.ejmech.2020.112337]

Source

Source(1):

• Scientific Literature