Details of the Drug

General Information of Drug (ID: DMKJRQS)

Drug Name

NCX-1015

Synonyms

Nitroprednisolone; NCX-1004; NCX-1016; NO-prednisolone

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

540.6

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C29H34NO9+
IUPAC Name: [4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylphenyl]methoxy-hydroxy-oxoazanium
Canonical SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4=CC=C(C=C4)CO[N+](=O)O)O)CCC5=CC(=O)C=C[C@]35C)O
InChI: InChI=1S/C29H34NO9/c1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37/h3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3,(H,36,37)/q+1/t21-,22-,23-,25+,27-,28-,29-/m0/s1
InChIKey: HSVTZTOFRYKVEA-KGWLDMEJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucocorticoid receptor (NR3C1)	TTYRL6O	GCR_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Glucocorticoid receptor nitration leads to enhanced anti-inflammatory effects of novel steroid ligands. J Immunol. 2003 Sep 15;171(6):3245-52.