Details of the Drug

General Information of Drug (ID: DM7QPYK)

Drug Name

SKF-106760

Synonyms

126053-71-2; F 106760; Skf 106760; F-106760; Ac-Cyclo-S,S-(cys-(N(alpha)-Me)arg-gly-asp-pen)-NH2; AC1Q5IR2; AC1L4UF1; [(4r,7s,13s,16r)-16-(acetylamino)-4-carbamoyl-13-{3-[(diaminomethylidene)amino]propyl}-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid; CTK4B4925; L-Valinamide,N-acetyl-L-cysteinyl-N2-methyl-L-arginylglycyl-L-a-aspartyl-3-mercapto-, cyclic (1& 5)-disulfide (9CI)

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

605.7

Logarithm of the Partition Coefficient (xlogp)

-4.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C21H35N9O8S2
IUPAC Name: 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-14-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
Canonical SMILES: CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C1=O)C)CCCN=C(N)N)CC(=O)O)C(=O)N
InChI: InChI=1S/C21H35N9O8S2/c1-10(31)27-13-9-40-39-8-12(17(22)35)29-18(36)11(6-16(33)34)28-15(32)7-26-19(37)14(30(2)20(13)38)4-3-5-25-21(23)24/h11-14H,3-9H2,1-2H3,(H2,22,35)(H,26,37)(H,27,31)(H,28,32)(H,29,36)(H,33,34)(H4,23,24,25)/t11-,12-,13-,14-/m0/s1
InChIKey: WZFJXIKSGKCGRW-XUXIUFHCSA-N

Cross-matching ID

PubChem CID: 44343680
TTD ID: D0M6YE

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 800003995)
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.