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trans-N-Diethylcarbamyl-N',N'-dimethyl-1,2-diaminocyclobutane citric acid

ID: ALA3277770

PubChem CID: 90680028

Max Phase: Preclinical

Molecular Formula: C17H31N3O8

Molecular Weight: 213.32

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)N[C@H]1CC[C@@H]1N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C11H23N3O.C6H8O7/c1-5-14(6-2)11(15)12-9-7-8-10(9)13(3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,5-8H2,1-4H3,(H,12,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t9-,10-;/m0./s1

Standard InChI Key:  GBCWKIKCLBFMJW-IYPAPVHQSA-N

Molfile:  

     RDKit          2D

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   34.1261  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5346  -11.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4204  -12.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8358  -12.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3556  -11.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1217  -10.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8332  -13.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1229  -13.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5383  -13.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7059  -11.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0050  -12.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7247   -9.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7247  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5497  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5497   -9.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2580  -10.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9722  -10.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6869  -10.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4011  -10.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1159  -10.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9717   -9.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3039  -10.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6875  -11.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9732  -11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7075  -11.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4790  -10.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
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 15 16  1  0
 16 17  1  0
 17 14  1  0
 16 18  1  6
 18 19  1  0
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 19 23  2  0
 15 24  1  1
 20 25  1  0
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 24 28  1  0
M  END

Associated Targets(non-human)

Litomosoides carinii (257 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 213.32Molecular Weight (Monoisotopic): 213.1841AlogP: 1.13#Rotatable Bonds: 4
Polar Surface Area: 35.58Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.69CX LogP: 0.56CX LogD: -0.74
Aromatic Rings: Heavy Atoms: 15QED Weighted: 0.76Np Likeness Score: -0.73

References

1. McCall JW, Ziegler JB..  (1977)  Antifilarial agents. 1,2-Cyclobutanediamines as analogues of diethylcarbamazine. Status of structure-activity relationships among diethylcarbamazine analogues.,  20  (10): [PMID:903919] [10.1021/jm00220a020]

Source