Details of the Drug

General Information of Drug (ID: DM0TELR)

Drug Name

TAK-779

Synonyms

TAK 779; TAK 799; TAK779; TAK799; E-921; TAK 779 (Chloride); TAK779 & CD4 mAb; E921/TAK-779; TAK-279 & PRO 140; TAK-779 & PA14; TAK-779 (Chloride); TAK 779 (*Chloride*); TAK-779 (*Chloride*); Dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium; Dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium chloride; N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium; N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium & Monoclonal antibody directed against CD4 receptor; N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium PRO 140 (Anti-CCR5 monoclonal antibody); N,N-Dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl]carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium & PRO 140 (Anti-CCR5 monoclonal antibody); N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride; N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium; 2H-Pyran-4-aminium, N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-, chloride

Indication

Disease Entry	ICD 11	Status	REF
Transplant rejection	NE84	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

531.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C33H39ClN2O2
IUPAC Name: dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride
Canonical SMILES: CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[Cl-]
InChI: InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 183789
ChEBI ID: CHEMBL41275
CAS Number: 229005-80-5
TTD ID: D0W0LS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 5 (CCR5)	TT2CEJG	CCR5_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
C-C chemokine receptor type 5 (CCR5)	DTT	CCR5	9.30E-01	-0.08	-0.11

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 783).
2	Species selectivity of small-molecular antagonists for the CCR5 chemokine receptor. Int Immunopharmacol. 2007 Dec 5;7(12):1528-34.