Diethylcarbamazinee Citrate

ID: ALA3260659

PubChem CID: 90675723

Max Phase: Preclinical

Molecular Formula: C17H30N2O8

Molecular Weight: 198.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)N1CCC(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C11H22N2O.C6H8O7/c1-4-12(5-2)11(14)13-8-6-10(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h10H,4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Standard InChI Key:  LYZXFWXEWWKVNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 26  0  0  0  0  0  0  0  0999 V2000
   15.7083  -14.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1211  -15.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5295  -14.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -15.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8307  -15.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3505  -14.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1167  -14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7053  -15.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8281  -16.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1178  -17.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332  -17.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6971  -14.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9962  -15.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194  -18.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194  -19.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247  -19.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300  -19.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300  -18.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247  -18.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123  -19.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389  -18.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454  -18.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412  -17.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430  -19.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543  -18.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -18.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495  -19.8664    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
  2  5  1  0
  3  6  1  0
  3  7  2  0
  4  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
  8 13  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 24 27  1  0
M  END

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: 198.31

Molecular Weight (Monoisotopic): 198.1732

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -1.53

References

1. Sashidhara KV, Rao KB, Kushwaha V, Modukuri RK, Verma R, Murthy PK..  (2014)  Synthesis and antifilarial activity of chalcone-thiazole derivatives against a human lymphatic filarial parasite, Brugia malayi.,  81  [PMID:24863844] [10.1016/j.ejmech.2014.05.029]

Source

Source(1):

• Scientific Literature