Details of the Drug

General Information of Drug (ID: DMTJMK5)

Drug Name

TD-1211

Synonyms

Axelopran; UNII-85U7ROB149; TD-1211; 85U7ROB149; 949904-48-7; Axelopran [USAN:INN]; TD 1211; SCHEMBL1773803; SCHEMBL1773801; CHEMBL3137313; AKOS027337117; SB16947; DB12013; Benzamide, 3-((3-endo)-8-(2-((cyclohexylmethyl)((2S)-2,3-dihydroxy-1-oxopropyl)amino)ethyl)-8-azabicyclo(3.2.1)oct-3-yl)-

Indication

Disease Entry	ICD 11	Status	REF
Opioid-induced constipation	DB32.1	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

457.6

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H39N3O4
IUPAC Name: 3-[(1S,5R)-8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
Canonical SMILES: C1CCC(CC1)CN(CCN2[C@@H]3CC[C@H]2CC(C3)C4=CC(=CC=C4)C(=O)N)C(=O)[C@H](CO)O
InChI: InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21?,22-,23+,24-/m0/s1
InChIKey: ATLYLVPZNWDJBW-NHYNNZIHSA-N

Cross-matching ID

PubChem CID: 67156338
CAS Number: 949904-48-7
UNII: 85U7ROB149
DrugBank ID: DB12013
TTD ID: D02INX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Opioid-induced constipation

ICD Disease Classification

DB32.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01401985) A Study of TD-1211 in Subjects With Opioid-Induced Constipation (OIC). U.S. National Institutes of Health.
2	The in vitro pharmacological profile of TD-1211, a neutral opioid receptor antagonist. Naunyn Schmiedebergs Arch Pharmacol. 2013 Jun;386(6):479-91.