General Information of the Compound
Compound ID
CP0429609
Compound Name
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
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Synonyms
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
(2s)-2-amino-4-({[(2s,3s,4r,5r)-5-(4-amino-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid(non-preferred name)
(S)-7-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
57344-98-6
AC1L3YAS
AC1Q5QMO
BDBM50294482
CHEMBL552309
S-tubercidinylhomocysteine
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Structure
Formula
C15H21N5O5S
Molecular Weight
383.43
Canonical SMILES
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C(O)=O
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InChI
InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9+,10+,11+,14+/m0/s1
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InChIKey
VIRPSVXGKGPXDV-NDXSAKOMSA-N
Physicochemical Property
logP
-0.8321
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
169.74
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
10
Complexity
26

"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: 124349
ChEMBL ID
CHEMBL552309
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: PT02598, DNA (cytosine-5)-methyltransferase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 1500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04206, DNA (cytosine-5)-methyltransferase 3B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( S-tubercidinylhomocysteine )
Drug Name S-tubercidinylhomocysteine
Target(s)
DNA [cytosine-5]-methyltransferase 3B (DNMT3B)
 Target Info 
Inhibitor