The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
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
28 27 0 0 0 0 0 0 0 0999 V2000
33.7134 -11.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
32.7104 -12.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
4 2 1 0
2 5 1 0
3 6 1 0
3 7 2 0
5 8 1 0
8 9 1 0
8 10 2 0
4 11 1 0
11 12 2 0
11 13 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 14 1 0
16 18 1 6
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
19 23 2 0
15 24 1 1
20 25 1 0
25 26 1 0
24 27 1 0
24 28 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 213.32Molecular Weight (Monoisotopic): 213.1841AlogP: 1.13#Rotatable Bonds: 4Polar 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: -0.74Aromatic 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 ]