Details of the Drug

General Information of Drug (ID: DMY07CA)

Drug Name

THRX160209

Synonyms

THRX-160209; THRX 160209

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

668.9

Logarithm of the Partition Coefficient (xlogp)

7.6

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C42H60N4O3
IUPAC Name: 2-[(3S)-1-[7-[[1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl]-propylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
Canonical SMILES: CCCN(CCCCCCCN1CC[C@H](C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)C4CCN(CC4)CC5=C(C=CC=C5OC)OC
InChI: InChI=1S/C42H60N4O3/c1-4-26-46(37-24-30-45(31-25-37)33-38-39(48-2)21-16-22-40(38)49-3)28-15-7-5-6-14-27-44-29-23-36(32-44)42(41(43)47,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-13,16-22,36-37H,4-7,14-15,23-33H2,1-3H3,(H2,43,47)/t36-/m1/s1
InChIKey: AXSAVLPYCZEECW-PSXMRANNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor (CHRM)	TTOXS3C	NOUNIPROTAC	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	International Union of Basic and Clinical Pharmacology. XC. multisite pharmacology: recommendations for the nomenclature of receptor allosterism and allosteric ligands. Pharmacol Rev. 2014 Oct;66(4):918-47.
2	A novel multivalent ligand that bridges the allosteric and orthosteric binding sites of the M2 muscarinic receptor. Mol Pharmacol. 2007 Aug;72(2):291-302.