Compound: Ximelegatran
SMILES: O=C(Nc1ccncc1)[C@H]2CC[C@H]([C@H](N)C)CC2
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Synonyms: Ximelegatran, RefChem:1101091, 146986-50-7, y-27632, Y-27632 dihydrochloride, Y27632, Y 27632, Ninvosudil, 4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide, 4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide, cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, trans-, (1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide, 0X370ROP6H, (+)-(r)-trans-4-(1-aminoethyl)-n-(4-pyridyl)cyclohexanecarboxamide, (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE, MFCD03093855, 521059-79-0, (R)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide, (R)-4-(1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide, (1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide dihydrochloride, (1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide, (1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamide, Y27, UNII-0X370ROP6H, trans-4-((R)-1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide, [+]-[R]-trans-4-[1-aminoethyl]-N-[4-pyridyl]cyclohexanecarboxamide, Cyclohexanecarboxamide, 4-(1-aminoethyl)-N-4-pyridinyl-, [4(R)-trans]-, 2etr, 2gnf, 2gnj, CYCLOHEXANECARBOXAMIDE, 4-((1R)-1-AMINOETHYL)-N-4-PYRIDINYL-, TRANS-, CYCLOHEXANECARBOXAMIDE, 4-(1-AMINOETHYL)-N-4-PYRIDINYL-, (4(R)-TRANS)-, IYOZTVGMEWJPKR-VOMCLLRMSA-N, ninvosudil [INN], trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinylcyclohexanecarboxamide Dihydrochloride; (+)-(R)-trans-4-(1-aminoethyl)-N-(4-pyridyl)cyclohexanecarboxamide Dihydrochloride; (+)-trans-N-(4-Pyridyl)-4-[(R)-1-aminoethyl]cyclohexanecarboxamide Dihydrochloride;, 1q8t, (R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide dihydrochloride, J888.082D, BiomolKI_000071, BiomolKI2_000075, Y-27632, free base, CBiol_001962, BSPBio_001234, KBioGR_000574, KBioSS_000574, SCHEMBL598993, CHEMBL559147, GTPL5290, orb1307291, ROCK Inhibitor, Y-27632, SCHEMBL1980406, CHEMBL1083134, CHEMBL1188380, DTXSID7043740, SCHEMBL18935698, SCHEMBL30286315, BDBM14029, BDBM86729, CHEBI:75393, CHEBI:92773, KBio2_000574, KBio2_003142, KBio2_005710, KBio3_001027, KBio3_001028, 4-[(1R)-1-aminoethyl]-N-(4-pyridyl)cyclohexanecarboxamide, Bio1_000248, Bio1_000737, Bio1_001226, Bio2_000457, Bio2_000937, HMS1362N15, HMS1792N15, HMS1990N15, HMS3403N15, Y 27632 [WHO-DD], BDBM50319631, NSC751297, s6390, AKOS026750241, AKOS028109253, CCG-204428, CS-0131, DB08756, NSC-751297, IDI1_002212, SMP2_000199, NCGC00092276-02, NCGC00092276-03, NCGC00092276-04, NCGC00092276-05, NCGC00092276-06, NCGC00092276-07, NCGC00092276-08, NCGC00092276-09, NCGC00092276-10, NCGC00387412-04, AS-77772, HY-10071, CAS_146986-50-7, NS00073644, Q6584634, US10183931, Y-27632, Y-27632?, BRD-K44084986-001-03-9, BRD-K44084986-300-02-7, BRD-K44084986-300-07-6, BRD-K44084986-300-08-4, BRD-K44084986-300-09-2, trans-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexanecarboxamide, trans-4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexanecarboxamide, (R)-(+)-trans-4-(1-Aminoethyl)-N-(4-Pyridyl)cyclohexanecarboxamide, 4.BETA.-((1R)-1-AMINOETHYL)-N-(4-PYRIDINYL)CYCLOHEXANE-1.ALPHA.-CARBOXAMIDE, Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, trans- (9CI), trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinylcyclohexanecar boxamide dihydrochloride
Theoretical properties:
molecular_formula: C14H21N3O
molecular_weight: 247.34 g/mol
exact_mass: 247.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 68 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Y-27632 is 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. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyridines, a monocarboxylic acid amide and a primary amino compound.
chebi: A monocarboxylic acid amide that is <i>trans</i>-[(1<i>R</i>)-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.