Details of the Drug

General Information of Drug (ID: DMZXE6O)

Drug Name

C-16-(S)-3-methylindolerapamycin

Synonyms

CHEMBL503885; C-16-(S)-3-methylindolerapamycin

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

1013.3

Logarithm of the Partition Coefficient (xlogp)

8.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C59H84N2O12
IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(3-methyl-1H-indol-7-yl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Canonical SMILES: C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)C5=CC=CC6=C5NC=C6C
InChI: InChI=1S/C59H84N2O12/c1-34-17-12-11-13-18-35(2)46(45-20-16-19-44-40(7)33-60-52(44)45)31-43-24-22-41(8)59(69,73-43)56(66)57(67)61-26-15-14-21-47(61)58(68)72-50(37(4)29-42-23-25-48(62)51(30-42)70-9)32-49(63)36(3)28-39(6)54(65)55(71-10)53(64)38(5)27-34/h11-13,16-20,28,33-34,36-38,41-43,46-48,50-51,54-55,60,62,65,69H,14-15,21-27,29-32H2,1-10H3/b13-11+,17-12+,35-18+,39-28+/t34-,36-,37-,38-,41-,42+,43+,46+,47+,48-,50+,51-,54-,55+,59-/m1/s1
InChIKey: MYMSKXFGXABEON-OYYFJIJNSA-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	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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References

1	The rapamycin-binding domain of the protein kinase mammalian target of rapamycin is a destabilizing domain. J Biol Chem. 2007 May 4;282(18):13395-401.