Details of the Drug

General Information of Drug (ID: DM8SKU1)

Drug Name
SR9009
Synonyms
1379686-30-2; SR-9009; Stenabolic (SR9009); SR 9009; ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate; CHEMBL1961796; 1-Pyrrolidinecarboxylic acid, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-, ethyl ester; 1-pyrrolidinecarboxylic acid, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-, ethyl ester; GTPL8901; EX-A726; BCP16215; BDBM50366238; MFCD29472236; s8692; AKOS027470307; CCG-269102; CS-4669; DB14013; SB19006; NCGC00384202-01; AC-30219; AK547297; AS-55859; HY-16989; J-690150; Q15410184; N'-[(1E)-1-(5-Chloro-2-hydroxyphenyl)ethylidene]-3-(4-morpholinylsulfonyl)benzohydrazide; ethyl 3-(((4-chlorobenzyl)((5-nitrothiophen-2-yl)methyl)amino)methyl)pyrrolidine-1-carboxylate; ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]pyrrolidine-1-carboxylate; Ethyl 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-1-pyrrolidinecarboxylate
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 437.9
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H24ClN3O4S
IUPAC Name
ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
Canonical SMILES
CCOC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3
InChIKey
MMJJNHOIVCGAAP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57394020
ChEBI ID
CHEMBL1961796
CAS Number
1379686-30-2
UNII
X5DCA09N30
DrugBank ID
DB14013
TTD ID
D40DVS
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
V-erbA-related protein 1 (NR1D1) TTAD1O8 NR1D1_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
2 Pharmacological activation of REV-ERBs is lethal in cancer and oncogene-induced senescence. Nature. 2018 Jan 18;553(7688):351-355.