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Identification
NameHYDROXYFASUDIL
Accession NumberDB04707
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 307.368
Monoisotopic: 307.099062115
Chemical FormulaC14H17N3O3S
InChI KeyZAVGJDAFCZAWSZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
IUPAC Name
5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol
SMILES
OC1=C2C=CC=C(C2=CC=N1)S(=O)(=O)N1CCCNCC1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Benzenesulfonamide
  • Hydroxypyridine
  • Diazepane
  • 1,4-diazepane
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.8489
Caco-2 permeable-0.6723
P-glycoprotein substrateSubstrate0.6958
P-glycoprotein inhibitor INon-inhibitor0.6954
P-glycoprotein inhibitor IINon-inhibitor0.9625
Renal organic cation transporterNon-inhibitor0.6941
CYP450 2C9 substrateNon-substrate0.6207
CYP450 2D6 substrateNon-substrate0.7713
CYP450 3A4 substrateNon-substrate0.5402
CYP450 1A2 substrateNon-inhibitor0.8454
CYP450 2C9 substrateNon-inhibitor0.8777
CYP450 2D6 substrateNon-inhibitor0.6308
CYP450 2C19 substrateNon-inhibitor0.8427
CYP450 3A4 substrateInhibitor0.5648
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.846
Ames testNon AMES toxic0.6497
CarcinogenicityNon-carcinogens0.8222
BiodegradationNot ready biodegradable0.956
Rat acute toxicity2.3948 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9302
hERG inhibition (predictor II)Inhibitor0.5474
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.659 mg/mLALOGPS
logP-0.04ALOGPS
logP0.61ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.09ChemAxon
pKa (Strongest Basic)8.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity80.22 m3·mol-1ChemAxon
Polarizability31.07 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Rho-associated protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Rho-associated protein kinase 1 Q13464 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed
  2. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. cAMP-dependent protein kinase inhibitor alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase inhibitor alpha P61925 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25