Details of the Drug

General Information of Drug (ID: DMSXG78)

Drug Name
US9217012, 10
Synonyms SCHEMBL19222783; CHEMBL3969776; BDBM199180; US9217012, 10
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 898
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C46H62F2N5O9P
IUPAC Name
[[4-[3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[[2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
Canonical SMILES
CCC1=CC=C(C=C1)C(=O)NCCCCC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)COC4CC(CCC4C(C)C)C
InChI
InChI=1S/C46H62F2N5O9P/c1-5-31-15-19-34(20-16-31)43(56)50-24-10-9-13-37(42(49)55)52-45(58)39(27-33-17-21-35(22-18-33)46(47,48)63(59,60)61)53-44(57)38(26-32-11-7-6-8-12-32)51-41(54)28-62-40-25-30(4)14-23-36(40)29(2)3/h6-8,11-12,15-22,29-30,36-40H,5,9-10,13-14,23-28H2,1-4H3,(H2,49,55)(H,50,56)(H,51,54)(H,52,58)(H,53,57)(H2,59,60,61)
InChIKey
DZZMIHDOJVEPRL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122198705
ChEBI ID
CHEMBL3969776
TTD ID
D0CW5D
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
FAP-1 messenger RNA (PTPN13 mRNA) TT405FP PTN13_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of protein tyrosine phosphatases. US9217012.