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

ID: ALA4790898

Cas Number: 1534576-80-1

PubChem CID: 82564714

Max Phase: Preclinical

Molecular Formula: C9H10BrN3

Molecular Weight: 240.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1nc2ccc(Br)cc2[nH]1

Standard InChI:  InChI=1S/C9H10BrN3/c1-2-11-9-12-7-4-3-6(10)5-8(7)13-9/h3-5H,2H2,1H3,(H2,11,12,13)

Standard InChI Key:  IHSFFNZFHDHOTF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   33.1647  -20.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1636  -21.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8783  -21.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8765  -20.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5920  -20.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5922  -21.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3827  -21.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8710  -20.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3823  -20.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6952  -20.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1098  -20.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9348  -20.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4521  -20.1028    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
  1 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790898

   5-bromo-N-ethyl-1H-1,3-benzodiazol-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: 240.10

Molecular Weight (Monoisotopic): 239.0058

AlogP: 2.76

#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: 12.16

CX Basic pKa: 6.92

CX LogP: 2.54

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.85

Np Likeness Score: -1.17

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