Details of the Drug

General Information of Drug (ID: DMTCNOM)

Drug Name
Fasudil
Synonyms
103745-39-7; HA1077; ha-1077; HA 1077; Fasudil [INN]; AT 877; Fasudilum [INN-Latin]; 1-(5-Isoquinolinesulfonyl)homopiperazine; 1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-; UNII-Q0CH43PGXS; 5-(1,4-diazepane-1-sulfonyl)isoquinoline; 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE; AT-877; AT877; Q0CH43PGXS; 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE; CHEMBL38380; Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine; Fasudil (INN); Fasudilhydrochloride
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 291.37
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 77.5 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.44 hours [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.22 L/kg [2]
Chemical Identifiers
Formula
C14H17N3O2S
IUPAC Name
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
Canonical SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
InChI
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKey
NGOGFTYYXHNFQH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3547
CAS Number
103745-39-7
DrugBank ID
DB08162
TTD ID
D03KKR
VARIDT ID
DR00792

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rho-associated protein kinase 1 (ROCK1) TTZN7RP ROCK1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cofilin-1 (CFL1) OTT6D5MH COF1_HUMAN Gene/Protein Processing [3]
Rho guanine nucleotide exchange factor 11 (ARHGEF11) OTDOMEH6 ARHGB_HUMAN Gene/Protein Processing [3]
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) OTDOTWU4 KS6A1_HUMAN Gene/Protein Processing [4]
Ribosomal protein S6 kinase alpha-5 (RPS6KA5) OTAVZJ3J KS6A5_HUMAN Gene/Protein Processing [4]
Ribosomal protein S6 kinase beta-1 (RPS6KB1) OTAELNGX KS6B1_HUMAN Gene/Protein Processing [4]
Serine/threonine-protein kinase N2 (PKN2) OTW0SOID PKN2_HUMAN Gene/Protein Processing [4]
Solute carrier family 12 member 2 (SLC12A2) OT3ZJ3LH S12A2_HUMAN Gene/Protein Processing [5]
Transforming protein RhoA (RHOA) OT6YOJ9N RHOA_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Rho-associated protein kinase 1 (ROCK1) DTT ROCK1 9.78E-05 -0.25 -0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Allelic Variants in Arhgef11 via the Rho-Rock Pathway Are Linked to Epithelial-Mesenchymal Transition and Contributes to Kidney Injury in the Dahl Salt-Sensitive Rat. PLoS One. 2015 Jul 14;10(7):e0132553. doi: 10.1371/journal.pone.0132553. eCollection 2015.
4 Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
5 Capsaicinoids regulate airway anion transporters through Rho kinase- and cyclic AMP-dependent mechanisms. Am J Respir Cell Mol Biol. 2011 Oct;45(4):684-91. doi: 10.1165/rcmb.2010-0332OC. Epub 2011 Jan 28.