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Identification
NameHYDROXYFASUDIL
Accession NumberDB04707
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIsoquinolines and Derivatives
SubclassNot Available
Direct parentIsoquinolines and Derivatives
Alternative parentsBenzenesulfonamides; Pyridinones; Sulfonamides; Sulfonyls; Dialkylamines; Polyamines
Substituentspyridinone; pyridine; benzene; sulfonyl; sulfonamide; sulfonic acid derivative; polyamine; secondary amine; secondary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.997
Blood Brain Barrier + 0.8489
Caco-2 permeable - 0.6723
P-glycoprotein substrate Substrate 0.6958
P-glycoprotein inhibitor I Non-inhibitor 0.6954
P-glycoprotein inhibitor II Non-inhibitor 0.9625
Renal organic cation transporter Non-inhibitor 0.6941
CYP450 2C9 substrate Non-substrate 0.6207
CYP450 2D6 substrate Non-substrate 0.7713
CYP450 3A4 substrate Non-substrate 0.5402
CYP450 1A2 substrate Non-inhibitor 0.8454
CYP450 2C9 substrate Non-inhibitor 0.8777
CYP450 2D6 substrate Non-inhibitor 0.6308
CYP450 2C19 substrate Non-inhibitor 0.8427
CYP450 3A4 substrate Inhibitor 0.5648
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.846
Ames test Non AMES toxic 0.6497
Carcinogenicity Non-carcinogens 0.8222
Biodegradation Not ready biodegradable 0.956
Rat acute toxicity 2.3948 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9302
hERG inhibition (predictor II) Inhibitor 0.5474
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.659ALOGPS
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3064778
PubChem Substance46508609
ChemSpider2325236
BindingDB14031
Therapeutic Targets DatabaseDNC000754
HETHFS
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