Details of the Drug

General Information of Drug (ID: DMCYD8Q)

Drug Name

(R)-ONDANSETRON

Synonyms

Ondansetron, (3R)-; UNII-8KTH918W9P; CHEMBL428411; 8KTH918W9P; 99614-60-5; 3R-Ondansetron [MI]; Ondansetron (base and/or unspecified salts); AC1LDIAR; SCHEMBL848379; ZINC4448; DTXSID20244166; BDBM50241365; PDSP1_000036; PDSP2_000036; 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, (R)-; 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-, (3R)-; UNII-4AF302ESOS component FELGMEQIXOGIFQ-CYBMUJFWSA-N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

293.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H19N3O
IUPAC Name: (3R)-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
Canonical SMILES: CC1=NC=CN1C[C@H]2CCC3=C(C2=O)C4=CC=CC=C4N3C
InChI: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m1/s1
InChIKey: FELGMEQIXOGIFQ-CYBMUJFWSA-N

Cross-matching ID

PubChem CID: 667538
CAS Number: 99614-60-5
TTD ID: D09GZH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A binary QSAR model for classification of hERG potassium channel blockers. Bioorg Med Chem. 2008 Apr 1;16(7):4107-19.