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]
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
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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.