Responsive image

Common name

(2R)-2-amino-1-(azetidin-1-yl)-2-cyclohexyl-ethanone

IUPAC name

(2R)-2-amino-1-(azetidin-1-yl)-2-cyclohexyl-ethanone

SMILES

NC(C(=O)N1CCC1)C2CCCCC2

Common name

(2R)-2-amino-1-(azetidin-1-yl)-2-cyclohexyl-ethanone

IUPAC name

(2R)-2-amino-1-(azetidin-1-yl)-2-cyclohexyl-ethanone

SMILES

NC(C(=O)N1CCC1)C2CCCCC2

INCHI

InChI=1S/C11H20N2O/c12-10(9-5-2-1-3-6-9)11(14)13-7-4-8-13/h9-10H,1-8,12H2/t10-/m1/s1

FORMULA

C11H20N2O

Responsive image

Common name

(2R)-2-amino-1-(azetidin-1-yl)-2-cyclohexyl-ethanone

IUPAC name

(2R)-2-amino-1-(azetidin-1-yl)-2-cyclohexyl-ethanone





Molecular weight

196.289

clogP

1.333

clogS

-1.125

Frequency

0.0003





HBond Acceptor

1

HBond Donor

2

Total Polar
Surface Area

46.33

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01345 Ximelagatran Responsive image Antithrombins; Direct Thrombin Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; For the treatment of acute deep vein thrombosis.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4bao_ligand_2_1.mol2 4bao 1 -7.31 C(=O)(N1CCC1)[C@@H](C1CCCCC1)[NH3+] 14
1k22_ligand_2_0.mol2 1k22 1 -7.30 C1(CCCCC1)[C@@H]([NH3+])C(=O)N1CCC1 14
4baq_ligand_2_1.mol2 4baq 1 -7.30 C1(CCCCC1)[C@@H]([NH3+])C(=O)N1CCC1 14
4bah_ligand_2_1.mol2 4bah 1 -7.29 [C@@H]([NH3+])(C1CCCCC1)C(=O)N1CCC1 14
4bam_ligand_2_1.mol2 4bam 1 -7.27 C1(CCCCC1)[C@@H]([NH3+])C(=O)N1CCC1 14
4ban_ligand_2_1.mol2 4ban 1 -7.25 C(=O)(N1CCC1)[C@H]([NH3+])C1CCCCC1 14
1k1p_ligand_2_1.mol2 1k1p 1 -6.66 C(=O)(N1CCC1)[C@H]([NH3+])C1CCCCC1 14
1ta6_ligand_2_0.mol2 1ta6 0.925 -7.49 [C@@H]([NH3+])(C1CCCCC1)C(=O)N1CCCC1 15
2gbf_ligand_2_5.mol2 2gbf 0.878049 -7.16 C1(CCCC1)[C@@H](C(=O)N1CCCC1)[NH3+] 14
2gbg_ligand_2_5.mol2 2gbg 0.878049 -7.16 C1(CCCC1)[C@@H](C(=O)N1CCCC1)[NH3+] 14
105 , 11