Details of the Drug

General Information of Drug (ID: DMBJLZG)

Drug Name

MK-852

Synonyms

MK-852; CHEMBL331559; BDBM50092127; 8-Acetylamino-22-(4-aminomethyl-benzyl)-5-carbamoylmethyl-16-carboxymethyl-1,1-dimethyl-4,7,15,18,21,24-hexaoxo-icosahydro-2,10,11-trithia-3a,6,14,17,20,23-hexaaza-cyclopentacyclotricosene-13-carboxylic acid (MK-0852)

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

870

Logarithm of the Partition Coefficient (xlogp)

-5.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C34H47N9O12S3
IUPAC Name: (3S,6S,11S,14S,23S)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-amino-2-oxoethyl)-14-(carboxymethyl)-24,24-dimethyl-2,5,13,16,19,22-hexaoxo-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
Canonical SMILES: CC(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H]2C(SCN2C(=O)[C@@H](NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O
InChI: InChI=1S/C34H47N9O12S3/c1-16(44)38-22-13-57-58-14-23(33(54)55)42-29(50)20(10-26(47)48)39-25(46)12-37-28(49)19(8-17-4-6-18(11-35)7-5-17)40-31(52)27-34(2,3)56-15-43(27)32(53)21(9-24(36)45)41-30(22)51/h4-7,19-23,27H,8-15,35H2,1-3H3,(H2,36,45)(H,37,49)(H,38,44)(H,39,46)(H,40,52)(H,41,51)(H,42,50)(H,47,48)(H,54,55)/t19?,20-,21-,22+,23+,27-/m0/s1
InChIKey: IHTQUFFCUYSOIH-JUXWROAHSA-N

Cross-matching ID

PubChem CID: 44344173
TTD ID: D0N6PV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	TT38RM1	ITA2B_HUMAN ; ITB3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Thrombosis

ICD Disease Classification

DB61-GB90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	DTT	ITGA2B; ITGB3	7.83E-01	-0.11	-0.45

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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 800001868)
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.