6-Bromo-N-cyclohexyl-1H-benzo[d]imidazol-2-amine

ID: ALA4776373

PubChem CID: 162643584

Max Phase: Preclinical

Molecular Formula: C13H16BrN3

Molecular Weight: 294.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc2nc(NC3CCCCC3)[nH]c2c1

Standard InChI:  InChI=1S/C13H16BrN3/c14-9-6-7-11-12(8-9)17-13(16-11)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,16,17)

Standard InChI Key:  MOZVQHGJFDQXIZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   14.9283   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9272   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6416   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6397   -1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3547   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3550   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1451   -3.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6332   -2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1446   -2.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4569   -2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8714   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7006   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1150   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7084   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8829   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4639   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   -1.8491    0.0000 Br  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:

   

   ALA4776373

   ---

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: 294.20

Molecular Weight (Monoisotopic): 293.0528

AlogP: 4.07

#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: 12.14

CX Basic pKa: 6.89

CX LogP: 3.98

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -0.96

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