| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 18 | Yes |
Popular Name: Y-27632 DIHYDROCHLORIDE Y-27632 DIHYDROCHLORIDE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 129830-38-2 , 146986-50-7 , 331752-47-7 , 521059-79-0 , [146986-50-7]
(1R,4r)-4-((R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide dihydrochloride
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-
Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl- (9CI)
Cyclohexanecarboxamide, 4-[(1R)-1-aminoethyl]-N-4-pyridinyl-, trans-
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.72 | 3.52 | -39.49 | 4 | 4 | 1 | 70 | 248.35 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.72 | 5.1 | -91.09 | 7 | 8 | 2 | 122 | 438.507 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.52e-01 g/l | DrugBank-experimental |
| Therapy | Kinase inhibitors: ROCK inhibitor | SMDC Iconix |
| Target | ROCK | Selleck Chemicals |
| UniProt Database Links | ROCK1_BOVIN; ROCK1_HUMAN; ROCK1_MOUSE; ROCK1_PANTR; ROCK1_RABIT; ROCK1_RAT; ROCK2_BOVIN; ROCK2_HUMAN; ROCK2_MOUSE; ROCK2_RAT | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCL2-1-E | C-C Motif Chemokine 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2630 | 0.43 | Binding ≤ 10μM |
| KPCE-1-E | Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic | Eukaryotes | 335 | 0.50 | Binding ≤ 10μM |
| KS6A5-2-E | Ribosomal Protein S6 Kinase Alpha 5 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 8300 | 0.40 | Binding ≤ 10μM |
| PKN2-1-E | Protein Kinase N2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 70 | 0.56 | Binding ≤ 10μM |
| PKN2-1-E | Protein Kinase N2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 600 | 0.48 | Binding ≤ 10μM |
| ROCK1-2-E | Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 140 | 0.53 | Binding ≤ 10μM |
| ROCK1-2-E | Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 871 | 0.47 | Binding ≤ 10μM |
| ROCK2-2-E | Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 245 | 0.51 | Binding ≤ 10μM |
| ROCK2-2-E | Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 800 | 0.47 | Binding ≤ 10μM |
| Z50597-6-O | Rattus Norvegicus (cluster #6 Of 12), Other | Other | 4750 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KPCE_HUMAN | Q02156 | Protein Kinase C Epsilon, Human | 335 | 0.50 | Binding ≤ 1μM |
| PKN2_HUMAN | Q16513 | Protein Kinase N2, Human | 70 | 0.56 | Binding ≤ 1μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 46 | 0.57 | Binding ≤ 1μM |
| ROCK2_HUMAN | O75116 | Rho-associated Protein Kinase 2, Human | 61 | 0.56 | Binding ≤ 1μM |
| ROCK2_RAT | Q62868 | Rho-associated Protein Kinase 2, Rat | 800 | 0.47 | Binding ≤ 1μM |
| CCL2_HUMAN | P13500 | C-C Motif Chemokine 2, Human | 2630.26799 | 0.43 | Binding ≤ 10μM |
| KPCE_HUMAN | Q02156 | Protein Kinase C Epsilon, Human | 335 | 0.50 | Binding ≤ 10μM |
| PKN2_HUMAN | Q16513 | Protein Kinase N2, Human | 70 | 0.56 | Binding ≤ 10μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 46 | 0.57 | Binding ≤ 10μM |
| ROCK2_RAT | Q62868 | Rho-associated Protein Kinase 2, Rat | 800 | 0.47 | Binding ≤ 10μM |
| ROCK2_HUMAN | O75116 | Rho-associated Protein Kinase 2, Human | 61 | 0.56 | Binding ≤ 10μM |
| KS6A5_HUMAN | O75582 | Ribosomal Protein S6 Kinase Alpha 5, Human | 8300 | 0.40 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 4750 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Apoptotic cleavage of cellular proteins | |
| ATF4 activates genes | |
| Chemokine receptors bind chemokines | |
| CREB phosphorylation | |
| DAG and IP3 signaling | |
| Effects of PIP2 hydrolysis | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| ERK/MAPK targets | |
| G alpha (12/13) signalling events | |
| G alpha (z) signalling events | |
| NCAM signaling for neurite out-growth | |
| Recycling pathway of L1 | |
| Role of phospholipids in phagocytosis | |
| Sema4D induced cell migration and growth-cone collapse | |
| VEGFA-VEGFR2 Pathway |
