Details of the Drug

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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.