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
ChEBI ID
CHEMBL18734
CAS Number
136620-00-3
TTD ID
D08CQL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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).