Details of the Drug

General Information of Drug (ID: DMDE7OR)

Drug Name

NA-808

Synonyms

HCV replication inhibitors, Chugai; Hepatitis C virus replication inhibitors, Chugai; NA-255; SPT inhibitor (injection, HCV infection), Roche/Chugai; SPT inhibitor (injection, hepatitis C virus infection), Roche/Chugai; Serine palmitoyltransferase inhibitor (injection, HCV infection), Roche/Chugai; Serine palmitoyltransferase inhibitor (injection, hepatitis C virus infection), Roche/Chugai

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Preclinical	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

600.7

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C34H48O9
IUPAC Name: (2S,3S,4S)-5-(4-but-2-ynoxyphenyl)-2-hydroxy-3-[(E)-9-oxohexadec-1-enyl]pentane-1,2,4-tricarboxylic acid
Canonical SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H](CC1=CC=C(C=C1)OCC#CC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C34H48O9/c1-3-5-7-10-13-16-27(35)17-14-11-8-9-12-15-18-30(34(42,33(40)41)25-31(36)37)29(32(38)39)24-26-19-21-28(22-20-26)43-23-6-4-2/h15,18-22,29-30,42H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)/b18-15+/t29-,30-,34-/m0/s1
InChIKey: XQPJMZTYCIBZTB-UIWDEBCHSA-N

Cross-matching ID

PubChem CID: 101837495
TTD ID: D0Q7JJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine palmitoyltransferase (SPTC)	TTZVMA7	SPTC1_HUMAN ; SPTC2_HUMAN ; SPTC3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800023649)
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.