Details of the Drug

General Information of Drug (ID: DMTGU0L)

Drug Name

H-Lys-Arg-Pro-Hyp-Gly-Thi-Ser-D-BT-OH(JMV1669)

Synonyms

CHEMBL412824; H-Lys-Arg-Pro-Hyp-Gly-Thi-Ser-D-BT-OH(JMV1669)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1044.2

Logarithm of the Partition Coefficient (xlogp)

-5.2

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C45H65N13O12S2
IUPAC Name: 2-[(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-(2,6-diaminohexanoylamino)-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(CCCCN)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/C45H65N13O12S2/c46-14-4-3-9-27(47)38(64)53-28(10-5-15-50-45(48)49)42(68)56-16-6-12-33(56)44(70)57-21-25(60)18-34(57)41(67)51-20-36(61)52-29(19-26-8-7-17-71-26)39(65)54-30(23-59)40(66)55-31-24-72-35-13-2-1-11-32(35)58(43(31)69)22-37(62)63/h1-2,7-8,11,13,17,25,27-31,33-34,59-60H,3-6,9-10,12,14-16,18-24,46-47H2,(H,51,67)(H,52,61)(H,53,64)(H,54,65)(H,55,66)(H,62,63)(H4,48,49,50)/t25?,27?,28-,29?,30+,31-,33+,34+/m1/s1
InChIKey: UXMVCNAZMAVIBE-SXGBRQJCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.