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]
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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

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

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
CAS Number: 156161-89-6
TTD ID: D08IXA

Repurposed Drugs (RPD)

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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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Coxsackievirus and adenovirus receptor (CXADR)	OT9ZP02A	CXAR_HUMAN	Gene/Protein Processing	[5]
Endothelin-1 (EDN1)	OTZCACEG	EDN1_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.
6	Actions of endothelin and corticotropin releasing factor in the guinea-pig ileum: no evidence for an interaction with capsaicin-sensitive neurons. Neuropeptides. 2003 Aug;37(4):220-32. doi: 10.1016/s0143-4179(03)00048-9.