Mrv0541 10071317072D          

 19 20  0  0  0  0            999 V2000
    1.6115   -5.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -4.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -5.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319   -5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -6.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -6.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -6.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6115   -6.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -6.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -6.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -7.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -6.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4839   -7.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -7.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 16  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 19  1  1  0  0  0
M  END
> <ID>
CHEBI:75393

> <NAME>
Y-27632

> <DEFINITION>
A monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme.

> <STAR>
3

> <SYNONYM>
Y 27632; 4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide; (R)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide

> <IUPAC_NAME>
trans-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexanecarboxamide

> <FORMULA>
C14H21N3O

> <MASS>
247.33600

> <MONOISOTOPIC_MASS>
247.16846

> <CHARGE>
0

> <SMILES>
C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1

> <INCHI>
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

> <INCHIKEY>
IYOZTVGMEWJPKR-IJLUTSLNSA-N

> <CAS_REGISTRY_NUMBER>
146986-50-7

> <REAXYS_REGISTRY_NUMBER>
9134889

> <CHEMIDPLUS>
146986-50-7

> <DRUGBANK_ACCESSION>
DB08756

> <WIKIPEDIA_ACCESSION>
Y-27632

> <PUBMED_CITATION>
10686302; 10973620; 17105828; 17157292; 17428993

$$$$