Details of the Drug

General Information of Drug (ID: DMUHSAZ)

Drug Name
Unii-R228S06soh
Synonyms
UNII-R228S06SOH; R228S06SOH; AB-22; 1463913-43-0; SCHEMBL15295885; SB19630; N-(2-Chloro-6-propoxypyridin-4-yl)-2-(2-hydroxyethyl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo(3,4-b)pyridin-6-yl)hydrazinecarboxamide; Hydrazinecarboxamide, N-(2-chloro-6-propoxy-4-pyridinyl)-2-(1,3-dimethyl-4-(1-methylethyl)-1H-pyrazolo(3,4-b)pyridin-6-yl)-2-(2-hydroxyethyl);
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 476
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H30ClN7O3
IUPAC Name
1-(2-chloro-6-propoxypyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
Canonical SMILES
CCCOC1=NC(=CC(=C1)NC(=O)NN(CCO)C2=NC3=C(C(=NN3C)C)C(=C2)C(C)C)Cl
InChI
InChI=1S/C22H30ClN7O3/c1-6-9-33-19-11-15(10-17(23)25-19)24-22(32)28-30(7-8-31)18-12-16(13(2)3)20-14(4)27-29(5)21(20)26-18/h10-13,31H,6-9H2,1-5H3,(H2,24,25,28,32)
InChIKey
GOQBSVFOBGVWTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
81689736
ChEBI ID
CHEMBL6056939
CAS Number
1463913-43-0
UNII
R228S06SOH
DrugBank ID
DB18296
TTD ID
D0QU9I
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 2 (S1PR2) TTVSMOH S1PR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Sphingosine 1-phosphate receptor antagonists. US9663511.