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
TTD ID
D0CW5D

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.