| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 21 | Yes |
Popular Name: HYDROXYFASUDIL HYDROXYFASUDIL
Find On: PubMed — Wikipedia — Google
CAS Numbers: 105628-72-6 , 105628-72-6; 155558-32-0 , 155558-32-0
1-[ SULFONYL]HEXAHYDRO-1H-1,4-DIAZEPINE
1-[(1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydro-1h-1,4-diazepine
5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one
| 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) | 0.33 | 2.25 | -60.06 | 3 | 6 | 1 | 87 | 308.383 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.33 | 1.07 | -15.69 | 2 | 6 | 0 | 82 | 307.375 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.59e-01 g/l | DrugBank-experimental |
| Purity | 95% | Fluorochem |
| 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 | 6918 | 0.34 | Binding ≤ 10μM |
| KCNH2-2-E | HERG (cluster #2 Of 5), Eukaryotic | Eukaryotes | 7943 | 0.34 | Binding ≤ 10μM |
| ROCK1-1-E | Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 759 | 0.41 | Binding ≤ 10μM |
| ROCK2-1-E | Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 575 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 31.6227766 | 0.50 | Binding ≤ 1μM |
| ROCK2_HUMAN | O75116 | Rho-associated Protein Kinase 2, Human | 575.439937 | 0.42 | Binding ≤ 1μM |
| CCL2_HUMAN | P13500 | C-C Motif Chemokine 2, Human | 6918.30971 | 0.34 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 7943.28235 | 0.34 | Binding ≤ 10μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 31.6227766 | 0.50 | Binding ≤ 10μM |
| ROCK2_HUMAN | O75116 | Rho-associated Protein Kinase 2, Human | 575.439937 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Apoptotic cleavage of cellular proteins | |
| ATF4 activates genes | |
| Chemokine receptors bind chemokines | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| G alpha (12/13) signalling events | |
| Sema4D induced cell migration and growth-cone collapse | |
| VEGFA-VEGFR2 Pathway | |
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.