Details of the Drug

General Information of Drug (ID: DMDXIS7)

Drug Name

H-Lys-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-OH(JMV1645)

Synonyms

H-Lys-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-OH(JMV1645); CHEMBL405182

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)

1064.2

Logarithm of the Partition Coefficient (xlogp)

-4.6

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C49H69N13O12S
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]-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(CCCCN)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/C49H69N13O12S/c50-16-6-5-11-31(51)42(68)56-32(12-7-17-54-49(52)53)46(72)60-18-8-14-36(60)48(74)61-23-30(64)21-37(61)44(70)55-22-39(65)59-41(29-19-27-9-1-2-10-28(27)20-29)45(71)57-33(25-63)43(69)58-34-26-75-38-15-4-3-13-35(38)62(47(34)73)24-40(66)67/h1-4,9-10,13,15,29-34,36-37,41,63-64H,5-8,11-12,14,16-26,50-51H2,(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,65)(H,66,67)(H4,52,53,54)/t30?,31?,32-,33+,34-,36+,37+,41?/m1/s1
InChIKey: DSKXSKYPLRUWNI-XISDYZNSSA-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.