General Information of the Compound
Compound ID
CP0055453
Compound Name
3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide
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Synonyms
1-Pyrrolidinecarboxamide, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-n-pentyl-
1379686-29-9
3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide
AK547296
AS-55867
BDBM50366239
CHEMBL1961797
CS-4668
DB14014
GTPL8900
HY-16988
NCGC00347956-01
Q15410183
SB19005
SR 9011
SR-9011
SR9011
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Structure
Formula
C23H31ClN4O3S
Molecular Weight
479.046
Canonical SMILES
CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
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InChI
InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
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InChIKey
PPUYOYQTTWJTIU-UHFFFAOYSA-N
Physicochemical Property
logP
5.5336
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
78.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 57394021
SID: 163491812
ChEMBL ID
CHEMBL1961797
DrugBank ID
DB14014
Clinical Information about the Compound
Drug 1 ( SR9011 )
Drug Name SR9011
Indication
Solid tumour/cancer
Preclinical
Target(s)
V-erbA-related protein 1 (NR1D1)
 Target Info 
Agonist