Details of the Drug

General Information of Drug (ID: DMLCXPD)

Drug Name

TG-C

Synonyms

3-Thiaglutaryl-Coa; S-[[(2-Hydroxy-2-oxoethyl)thio]acetyl]coenzyme A; (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,21-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide; TGC

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Phase 3	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

899.7

Logarithm of the Partition Coefficient (xlogp)

-5.4

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

25

Chemical Identifiers

Formula: C25H40N7O19P3S2
IUPAC Name: 2-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]sulfanylacetic acid
Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CSCC(=O)O)O
InChI: InChI=1S/C25H40N7O19P3S2/c1-25(2,20(38)23(39)28-4-3-14(33)27-5-6-56-16(36)9-55-8-15(34)35)10-48-54(45,46)51-53(43,44)47-7-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKey: GKSSRSUPHZUOQO-ITIYDSSPSA-N

Cross-matching ID

PubChem CID: 24768536
TTD ID: D0DP3V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transforming growth factor beta 1 (TGFB1)	TTR9XHZ	TGFB1_HUMAN	Modulator	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Transforming growth factor beta 1 (TGFB1)	DTT	TGFB1	5.95E-09	1.68	7.81

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02072070) Efficacy and Safety Study of TissueGene-C to Degenerative Arthritis. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Tissue Gene, Inc.