Details of the Drug

General Information of Drug (ID: DM6KRLW)

Drug Name
BQ788
Synonyms
(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid; BQ 788; AC1MIWQ3; GTPL1010; SCHEMBL18429752
Indication
Disease Entry ICD 11 Status REF
Acute kidney injury GB60 Phase 3 [1]
Encephalopathy 8E47 Phase 3 [2]
Myasthenia gravis 8C6Y Phase 3 [2]
Neuromyelitis optica 8A43 Phase 3 [1]
Hypertension BA00-BA04 Phase 1 [3]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 663.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 14
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C34H50N5NaO7
IUPAC Name
sodium;(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
Canonical SMILES
CCCC[C@H](C(=O)[O-])NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C.[Na+]
InChI
InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1
InChIKey
QCVIFBRTTLMEOV-FUKQNADPSA-M
Cross-matching ID
PubChem CID
16759603
ChEBI ID
CHEMBL1515091
CAS Number
156161-89-6
UNII
44OLL8XEJ4
DrugBank ID
DB17984
TTD ID
D08IXA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin B receptor (EDNRB) TT3ZTGU EDNRB_HUMAN Antagonist [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Coxsackievirus and adenovirus receptor (CXADR) OT9ZP02A CXAR_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 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: 1010).
4 BQ788, an endothelin ET(B) receptor antagonist, attenuates stab wound injury-induced reactive astrocytes in rat brain. Glia. 1999 May;26(3):268-71.
5 Antiviral effect of Bosentan and Valsartan during coxsackievirus B3 infection of human endothelial cells. J Gen Virol. 2010 Aug;91(Pt 8):1959-1970. doi: 10.1099/vir.0.020065-0. Epub 2010 Apr 14.