cyclohexanaminium hydrogen (isobutylamino)carbonylphosphonate

ID: ALA1160685

PubChem CID: 9882151

Max Phase: Preclinical

Molecular Formula: C11H25N2O4P

Molecular Weight: 280.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: cyclohexanaminium hydrogen (isobutylamino)carbonylphosphonate | CHEMBL1160685

Canonical SMILES:  CC(C)CNC(=O)P(=O)(O)O.NC1CCCCC1

Standard InChI:  InChI=1S/C6H13N.C5H12NO4P/c7-6-4-2-1-3-5-6;1-4(2)3-6-5(7)11(8,9)10/h6H,1-5,7H2;4H,3H2,1-2H3,(H,6,7)(H2,8,9,10)

Standard InChI Key:  JAOQWUBVSCNFML-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.2167   -1.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -3.6167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -3.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -4.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  5  4  1  0
  6  3  1  0
  7  5  1  0
  6  7  1  0
  9  8  1  0
 10  9  1  0
 11  8  2  0
 12  9  2  0
 13  8  1  0
 14  8  1  0
 15 10  1  0
 16 15  1  0
 17 16  1  0
 18 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1160685

   CYCLOHEXANAMINIUM HYDROGEN (ISOBUTYLAMINO)CARBONYLPHOSPHONATE

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: 280.31

Molecular Weight (Monoisotopic): 280.1552

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#RO5 Violations (Lipinski): ┄

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References

1. Breuer E, Salomon CJ, Katz Y, Chen W, Lu S, Röschenthaler GV, Hadar R, Reich R..  (2004)  Carbamoylphosphonates, a new class of in vivo active matrix metalloproteinase inhibitors. 1. Alkyl- and cycloalkylcarbamoylphosphonic acids.,  47  (11): [PMID:15139760] [10.1021/jm030386z]

Source

Source(1):

• Scientific Literature