1-(1-methyl-2-nitro-1H-imidazol-5-yl)-2-nitrohexan-1-ol

ID: ALA3247268

PubChem CID: 12348488

Max Phase: Preclinical

Molecular Formula: C10H16N4O5

Molecular Weight: 272.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(C(O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-]

Standard InChI:  InChI=1S/C10H16N4O5/c1-3-4-5-7(13(16)17)9(15)8-6-11-10(12(8)2)14(18)19/h6-7,9,15H,3-5H2,1-2H3

Standard InChI Key:  BQZGNXOKRAHDDW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.8278   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   -4.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735   -6.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4859   -5.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -4.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5653   -4.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1600   -5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9441   -5.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1036   -6.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932   -5.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -6.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731   -5.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -6.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506   -3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  2  0
  8  6  2  0
  1 11  1  0
  1  4  1  0
 10  1  2  0
  4  7  1  0
  2 10  1  0
  4  3  1  0
  7  8  1  0
 11  5  1  0
  8  9  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  CHG  4   8   1   9  -1  13   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3247268

   1-(3-Methyl-2-nitroimidazol-4-yl)-2-nitrohexan-1-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.26

Molecular Weight (Monoisotopic): 272.1121

AlogP: 1.20

#Rotatable Bonds: 7

Polar Surface Area: 124.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -0.19

References

1. Cavalleri B, Volpe G, Arioli V..  (1977)  Synthesis and biological activity of some vinyl-substituted 2-nitroimidazoles.,  20  (5): [PMID:16132] [10.1021/jm00215a007]

Source

Source(1):

• Scientific Literature