General Information of Drug (ID: DM6839G)

Drug Name
H-DArg-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-OH(JMV1638)
Synonyms CHEMBL216618; H-DArg-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-OH(JMV1638); JMV 1638
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1092.2
Logarithm of the Partition Coefficient (xlogp) -5.6
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C49H69N15O12S
IUPAC Name
2-[(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(C[C@H]2C(=O)NCC(=O)NC(C3CC4=CC=CC=C4C3)C(=O)N[C@@H](CO)C(=O)N[C@@H]5CSC6=CC=CC=C6N(C5=O)CC(=O)O)O
InChI
InChI=1S/C49H69N15O12S/c50-30(10-5-15-55-48(51)52)41(70)58-31(11-6-16-56-49(53)54)45(74)62-17-7-13-35(62)47(76)63-22-29(66)20-36(63)43(72)57-21-38(67)61-40(28-18-26-8-1-2-9-27(26)19-28)44(73)59-32(24-65)42(71)60-33-25-77-37-14-4-3-12-34(37)64(46(33)75)23-39(68)69/h1-4,8-9,12,14,28-33,35-36,40,65-66H,5-7,10-11,13,15-25,50H2,(H,57,72)(H,58,70)(H,59,73)(H,60,71)(H,61,67)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t29?,30?,31-,32+,33-,35+,36+,40?/m1/s1
InChIKey
BBKUNIDRTSPPPW-XBNUIVHSSA-N
Cross-matching ID
PubChem CID
44316621
TTD ID
D00FAE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B1 bradykinin receptor (BDKRB1) TTG5QIA BKRB1_HUMAN Inhibitor [1]
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
B2 bradykinin receptor (BDKRB2) DTT BDKRB2 6.64E-04 -0.24 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of bradykinin B(1)/B(2) and selective B(1) receptor antagonists. J Med Chem. 2000 Jun 15;43(12):2382-6.