Methyl-2-(butylamino)-1H-benzo[d]imidazole-6-carboxylate

ID: ALA4790575

PubChem CID: 162671735

Max Phase: Preclinical

Molecular Formula: C13H17N3O2

Molecular Weight: 247.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1nc2ccc(C(=O)OC)cc2[nH]1

Standard InChI:  InChI=1S/C13H17N3O2/c1-3-4-7-14-13-15-10-6-5-9(12(17)18-2)8-11(10)16-13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)

Standard InChI Key:  HPPZBFDQSQYODU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.9404  -25.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393  -26.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541  -26.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6524  -25.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678  -25.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680  -26.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1585  -26.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468  -25.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1580  -25.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710  -25.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8857  -25.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7107  -25.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1254  -24.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9504  -24.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258  -25.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256  -24.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115  -25.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969  -25.1469    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
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790575

   ---

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: 247.30

Molecular Weight (Monoisotopic): 247.1321

AlogP: 2.56

#Rotatable Bonds: 5

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.64

CX Basic pKa: 6.49

CX LogP: 2.74

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -1.13

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