Details of the Drug

General Information of Drug (ID: DMGFPIY)

Drug Name

UK-156406

Synonyms

1-[3-(3-Amidinophenyl)-2(S)-(2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ylsulfonamido)propionyl]-4-methyl-1,2,3,6-tetrahydropyridine-2(R)-carboxylic acid; 1-[3-Amidino-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)-L-phenylalanyl]-4-methyl-1,2,3,6-tetrahydropyridine-2(R)-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Myocardial infarction	BA41-BA43	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

539.6

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C27H33N5O5S
IUPAC Name: (2R)-1-[(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
Canonical SMILES: CC1=CCN([C@H](C1)C(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)C(=N)N)NS(=O)(=O)C3=CC4=C(CCN(C4)C)C=C3
InChI: InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24+/m0/s1
InChIKey: ZDHBBBQAVLNJBL-BJKOFHAPSA-N

Cross-matching ID

PubChem CID: 44342278
TTD ID: D0G0XN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010067)
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015