Details of the Drug

General Information of Drug (ID: DMQOCD8)

Drug Name

RUBOXISTAURIN HYDROCHLORIDE

Synonyms

LY-333531.HCl; Ruboxistaurin hydrochloride; 9(S)-(Dimethylaminomethyl)-5,6,7,9,10,11,12,17,18,19,20,21-dodecahydro-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20-dione hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Lymphoma	2A80-2A86	Phase 3	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

505

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C28H29ClN4O3
IUPAC Name: (18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride
Canonical SMILES: CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
InChI: InChI=1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1
InChIKey: NYQIEYDJYFVLPO-FERBBOLQSA-N

Cross-matching ID

PubChem CID: 9870785
CAS Number: 169939-93-9
TTD ID: D0MV4W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase C beta (PRKCB)	TTYPXQF	KPCB_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Ruboxistaurin: LY 333531. Drugs R D. 2007;8(3):193-9.