cyclohexanaminium hydrogen [(3-methylbutyl)amino]carbonylphosphonate

ID: ALA1160686

PubChem CID: 9817594

Max Phase: Preclinical

Molecular Formula: C12H27N2O4P

Molecular Weight: 294.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H14NO4P.C6H13N/c1-5(2)3-4-7-6(8)12(9,10)11;7-6-4-2-1-3-5-6/h5H,3-4H2,1-2H3,(H,7,8)(H2,9,10,11);6H,1-5,7H2

Standard InChI Key:  SPZJLPXBRLFGFY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 18  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
    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
    4.3375   -3.6167    0.0000 N   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
    6.4792   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -3.6125    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  8  2  0
 11  9  2  0
 12  9  1  0
 13  8  1  0
 14  8  1  0
 15 12  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1160686

   Cyclohexanamine;3-methylbutylcarbamoylphosphonic acid

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: 294.33

Molecular Weight (Monoisotopic): 294.1708

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

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