Details of the Drug

General Information of Drug (ID: DMPRNQL)

Drug Name
BQ610
Synonyms
BQ-610; 141595-53-1; BQ 610; AZEPANE-1-CARBONYL-LEU-D-TRP(FOR)-D-TRP-OH; BQ610; Hexahydroazepinocarbonyl-leu-D-trp(cho)-D-trp; Hexahydroazepinocarbonyl-leucyl-tryptophyl(cho)-tryptophan; AC1L3XIP; SCHEMBL2678706; CTK8F0466; DTXSID20161768; ZINC72190207; D-Tryptophan, N-(1-formyl-N-(N-((hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-; RT-011809; J-007520; (R)-2-((R)-2-((S)-2-(azepane-1-carboxamido)-4-methylpentanamido)-3-(1-formyl-1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 656.8
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C36H44N6O6
IUPAC Name
(2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C=O)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5
InChI
InChI=1S/C36H44N6O6/c1-23(2)17-29(40-36(48)41-15-9-3-4-10-16-41)33(44)38-30(19-25-21-42(22-43)32-14-8-6-12-27(25)32)34(45)39-31(35(46)47)18-24-20-37-28-13-7-5-11-26(24)28/h5-8,11-14,20-23,29-31,37H,3-4,9-10,15-19H2,1-2H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t29-,30+,31+/m0/s1
InChIKey
QHSRPPJQBFQWSC-OJDZSJEKSA-N
Cross-matching ID
PubChem CID
123905
CAS Number
141595-53-1
TTD ID
D0Q9XI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Human optic nerve head astrocytes as a target for endothelin-1. Invest Ophthalmol Vis Sci. 2002 Aug;43(8):2704-13.