SID456154

ID: ALA1967543

Cas Number: 64323-88-2

PubChem CID: 100531

Max Phase: Preclinical

Molecular Formula: C14H15N3O5

Molecular Weight: 305.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(C(C)(C)OC(=O)Oc2ccccc2)cnc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H15N3O5/c1-14(2,11-9-15-12(16(11)3)17(19)20)22-13(18)21-10-7-5-4-6-8-10/h4-9H,1-3H3

Standard InChI Key:  KUOKVKLNRUSHGT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5078    3.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    2.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    3.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    1.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    3.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    1.9767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    3.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 13  1  0
  2 13  1  0
  2 17  1  0
  3  8  1  0
  4  8  2  0
  5 13  2  0
  6  9  1  0
  6 11  1  0
  6 16  1  0
  7 11  2  0
  7 12  1  0
  8 11  1  0
  9 10  1  0
  9 12  2  0
 10 14  1  0
 10 15  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   3  -1   8   1
M  END

Alternative Forms

1. Parent:

   

   ALA1967543

   Carbonic acid, 1-methyl-1-(1-methyl-2-nitro-1H-imidazol-5-yl)ethyl phenyl ester

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: 305.29

Molecular Weight (Monoisotopic): 305.1012

AlogP: 2.78

#Rotatable Bonds: 4

Polar Surface Area: 96.49

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.37

Np Likeness Score: -0.56

References

1. PubChem BioAssay data set, 

2. Cavalleri B, Volpe G, Arioli V, Pizzocheri F, Diena A..  (1978)  Synthesis and biological activity of new 2-nitroimidazole derivatives.,  21  (8): [PMID:211235] [10.1021/jm00206a012]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays