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

ID: ALA4776136

PubChem CID: 82564717

Max Phase: Preclinical

Molecular Formula: C11H14BrN3

Molecular Weight: 268.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1nc2ccc(Br)cc2[nH]1

Standard InChI:  InChI=1S/C11H14BrN3/c1-2-3-6-13-11-14-9-5-4-8(12)7-10(9)15-11/h4-5,7H,2-3,6H2,1H3,(H2,13,14,15)

Standard InChI Key:  QJQZIFLYRSNKLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.5068  -25.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057  -26.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205  -26.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188  -24.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343  -26.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248  -26.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131  -25.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244  -25.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373  -25.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519  -25.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769  -25.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916  -24.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166  -24.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923  -24.8956    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
 12 13  1  0
 13 14  1  0
  1 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776136

   6-bromo-N-butyl-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: 268.16

Molecular Weight (Monoisotopic): 267.0371

AlogP: 3.54

#Rotatable Bonds: 4

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: 12.16

CX Basic pKa: 6.92

CX LogP: 3.51

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -1.22

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