ripasudil   

GtoPdb Ligand ID: 10423

Synonyms: Glanatec® | K-115 (ripasudil hydrochloride dihydrate)
ripasudil is an approved drug (Japan (2014))
Compound class: Synthetic organic
Comment: Ripasudil is an isoquinoline class Rho-associated kinase (ROCK) inhibitor [1-2]. We present the parent molecule here. The hydrochloride dihydrate is referred to using the research code K-115 (see PubChem CID 11625386).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 70.68
Molecular weight 323.11
XLogP 1.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CNCCCN1S(=O)(=O)c1cccc2c1c(F)cnc2
Isomeric SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1c(F)cnc2
InChI InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1
InChI Key QSKQVZWVLOIIEV-NSHDSACASA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (Japan (2014))
IUPAC Name
4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
International Nonproprietary Names
INN number INN
9691 ripasudil
Synonyms
Glanatec® | K-115 (ripasudil hydrochloride dihydrate)
Database Links
BindingDB Ligand 50087135
CAS Registry No. 223645-67-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL3426621
DrugBank Ligand DB13165
DrugCentral Ligand 4938
GtoPdb PubChem SID 385612183
PubChem CID 9863672
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