General Information of the Compound
Compound ID
CP0082553
Compound Name
SINEFUNGIN
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Synonyms
58944-73-3
6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxy-beta-D-ribo-decofuranuronic acid
6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxydecofuranuronic acid
A 9145
ADENOSYL-ORNITHINE
Adenosylornithine
Antibiotic 32232 RP
Antibiotic A 9145
BRN 3574678
CHEBI:45453
Compound 57926
Decofuranuronic
LY 57926
RP 32232
Sinefungin
Sinefungin [USAN:INN]
Sinefungina
Sinefungina [INN-Spanish]
Sinefungine
Sinefungine [INN-French]
Sinefunginum
Sinefunginum [INN-Latin]
UNII-W2U467CIIL
W2U467CIIL
sinefungin
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Structure
Formula
C15H23N7O5
Molecular Weight
381.393
Canonical SMILES
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
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InChI
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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InChIKey
LMXOHSDXUQEUSF-YECHIGJVSA-N
CAS
39315-74-7
58944-73-3
Physicochemical Property
logP
-2.0628
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
208.65
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
11
Complexity
27

"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: 65482
SID: 14853605
ChEMBL ID
CHEMBL1214186
DrugBank ID
DB01910
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03914, Nicotinamide N-methyltransferase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Sinefungin )
Drug Name Sinefungin