Details of the Drug

General Information of Drug (ID: DMAR3M2)

Drug Name
JMV1431
Synonyms YMROZBYZFLPAPA-RONNJKQASA-N; JMV 1431; CHEMBL408846; JMV-1431; GTPL656; H-DArg-Arg-Pro-Hyp-Gly-Thi-Ser-D-BT-OH(JMV1431); JMV 1431
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1072.2
Logarithm of the Partition Coefficient (xlogp) -6.1
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C45H65N15O12S2
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]-3-thiophen-2-ylpropanoyl]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(CC3=CC=CS3)C(=O)N[C@@H](CO)C(=O)N[C@@H]4CSC5=CC=CC=C5N(C4=O)CC(=O)O)O
InChI
InChI=1S/C45H65N15O12S2/c46-26(8-3-13-51-44(47)48)37(66)55-27(9-4-14-52-45(49)50)41(70)58-15-5-11-32(58)43(72)59-20-24(62)17-33(59)40(69)53-19-35(63)54-28(18-25-7-6-16-73-25)38(67)56-29(22-61)39(68)57-30-23-74-34-12-2-1-10-31(34)60(42(30)71)21-36(64)65/h1-2,6-7,10,12,16,24,26-30,32-33,61-62H,3-5,8-9,11,13-15,17-23,46H2,(H,53,69)(H,54,63)(H,55,66)(H,56,67)(H,57,68)(H,64,65)(H4,47,48,51)(H4,49,50,52)/t24?,26?,27-,28?,29+,30-,32+,33+/m1/s1
InChIKey
YMROZBYZFLPAPA-RONNJKQASA-N
Cross-matching ID
PubChem CID
44316620
TTD ID
D0N2GM

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 [2]
B2 bradykinin receptor (BDKRB2) TTGY8IW BKRB2_HUMAN Antagonist [2]
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 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: 656).
2 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.