Details of the Drug

General Information of Drug (ID: DMI52NT)

Drug Name

TAFA-93

Synonyms

MTOR inhibitor, Isotechnika; Rapamycin prodrug, Isotechnika; Transplant rejection therapy, Isotechnika

Indication

Disease Entry	ICD 11	Status	REF
Transplant rejection	NE84	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

1095.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

18

Chemical Identifiers

Formula: C56H90N2O17S
IUPAC Name: [(1S,24E,26E,28Z)-1-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-18-yl] 2-(dimethylamino)acetate;methanesulfonic acid
Canonical SMILES: CC1CCC2CC(/C(=C\\C=C\\C=C\\C(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)[C@]1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)OC(=O)CN(C)C)OC)C)C)/C)OC.CS(=O)(=O)O
InChI: InChI=1S/C55H86N2O14.CH4O3S/c1-33-18-14-13-15-19-34(2)45(66-10)30-41-23-21-39(7)55(65,71-41)52(62)53(63)57-25-17-16-20-42(57)54(64)69-46(36(4)28-40-22-24-43(58)47(29-40)67-11)31-44(59)35(3)27-38(6)50(70-48(60)32-56(8)9)51(68-12)49(61)37(5)26-33;1-5(2,3)4/h13-15,18-19,27,33,35-37,39-43,45-47,50-51,58,65H,16-17,20-26,28-32H2,1-12H3;1H3,(H,2,3,4)/b15-13+,18-14+,34-19-,38-27?;/t33?,35?,36?,37?,39?,40?,41?,42?,43?,45?,46?,47?,50?,51?,55-;/m0./s1
InChIKey: XVNMRKHCSMPLOF-CPNVPWJOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine-protein kinase mTOR (mTOR)	TTCJG29	MTOR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Transplant rejection

ICD Disease Classification

NE84

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serine/threonine-protein kinase mTOR (mTOR)	DTT	MTOR	2.16E-05	-0.44	-2.3

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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 800018935)
2	EP patent application no. 2275103, Mtor inhibitors in the treatment of endocrine tumors.