Details of the Drug

General Information of Drug (ID: DMM8F0V)

Drug Name
SKF-107260
Synonyms
F 107260; CHEMBL18734; [(7s,13s)-13-{3-[(diaminomethylidene)amino]propyl}-14-methyl-6,9,12,15-tetraoxo-6,7,8,9,10,11,12,13,14,15-decahydro-5h-dibenzo[c,p][1,2,5,8,11,14]dithiatetraazacycloheptadecin-7-yl]acetic acid; 136620-00-3; Skf 107260; F-107260; AC1L4UPG; AC1Q6GV5; Cyclo-S,S-(mba-(N(alpha)-Me)arg-gly-asp-man); CTK4C0386; DTXSID70159857; BDBM50036088; BDBM50230131; Cyclo-S,S-(2-mercaptobenzoyl-N(alpha)-methylarginyl-glycyl-aspartyl-2-mercaptophenylamide)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 601.7
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H31N7O6S2
IUPAC Name
2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-19-methyl-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid
Canonical SMILES
CN1[C@H](C(=O)NCC(=O)N[C@H](C(=O)NC2=CC=CC=C2SSC3=CC=CC=C3C1=O)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1
InChIKey
YITSCMGHJOGUNC-ROUUACIJSA-N
Cross-matching ID
PubChem CID
164393
CAS Number
136620-00-3
TTD ID
D08CQL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ITGB3 messenger RNA (ITGB3 mRNA) DTT ITGB3 6.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Preparation and Properties of a fibrinogen receptor antagonist containing the Arg-Gly-Asp sequence and nitroxide radicals, Bioorg. Med. Chem. Lett. 3(6):1179-1184 (1993).