General Information of Drug (ID: DMER3I9)

Drug Name
S-9788
Synonyms
S-9788; S9788; S 9788; CHEMBL85156; 140945-01-3; 6-(4-(2,2-di(4-Fluorophenyl)ethylamino)-1-piperidinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine; 1,3,5-Triazine-2,4-diamine, 6-(4-((2,2-bis(4-fluorophenyl)ethyl)amino)-1-piperidinyl)-N,N'-di-2-propenyl-; AC1L32YH; SCHEMBL1527824; DTXSID80161502; GERNFWKTMKWULM-UHFFFAOYSA-N; BDBM50053888; LS-187603; LS-186957; N,N''-Diallyl-6-{4-[2,2-bis-(4-fluoro-phenyl)-ethylamino]-piperidin-1-yl}-[1,3,5]triazine-2,4-diamine; H2O
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 505.6
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H33F2N7
IUPAC Name
6-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
Canonical SMILES
C=CCNC1=NC(=NC(=N1)N2CCC(CC2)NCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C
InChI
InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
InChIKey
GERNFWKTMKWULM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
107903
CAS Number
140945-01-3
TTD ID
D0CO2M
VARIDT ID
DR01452

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Multidrug resistance protein 1 (ABCB1) TT3OT40 MDR1_HUMAN Modulator [2]
P-glycoprotein (P-GP) TTO32GK NOUNIPROTAC Modulator [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800002565)
2 In vitro activity of S 9788 on a multidrug-resistant leukemic cell line and on normal hematopoietic cells-reversal of multidrug resistance by sera from phase I-treated patients. Cancer Chemother Pharmacol. 1995;36(3):195-203.
3 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.