General Information of the Compound
Compound ID
CP0068879
Compound Name
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
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Synonyms
59-30-3
Acfol (Spain)
Acifolic
Antianemia factor
Cytofol
Facid
Factor U
Folacid
Folacin
Folaemin [Netherlands]
Folan
Folasic (Australia)
Folate
Folbal
Folcidin
Folcysteine
Foldine
Foldine [France]
Folettes
Foliamin
Folic Acid
Folic acid
Folicet
Folico (Italy)
Folina (Italy)
Folipac
Folsan
Folsaure
Folsav
Folvite
Incafolic
Millafol
Mittafol
Nifolin
PteGlu
Pteroyl-L-glutamic acid
Pteroyl-L-monoglutamic acid
Pteroylglutamic acid
Pteroylmonoglutamate
Pteroylmonoglutamic acid
Vitamin B9
Vitamin Bc
Vitamin Be
Vitamin M
[3H]folic acid
folic acid
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Structure
Formula
C19H19N7O6
Molecular Weight
441.404
Canonical SMILES
Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
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InChI
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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InChIKey
OVBPIULPVIDEAO-LBPRGKRZSA-N
CAS
59-30-3
Physicochemical Property
logP
-0.0448
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
213.28
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
9
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: 135398658
SID: 56310593
ChEMBL ID
CHEMBL1622
DrugBank ID
DB00158
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: PT06163, Solute carrier organic anion transporter family member 1A3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK
 Cell Line Info 
Canis lupus familiaris (Dog)  1
1
Ki = 14100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01010, Thymidylate synthase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000768 AML-1
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 40000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Folic Acid )
Drug Name Folic Acid
Indication
Vitamin deficiency
Approved
Folate-deficiency anemia
Approved
Target(s)
Solute carrier family 19 member 1 (SLC19A1)
 Target Info 
Modulator
Proton-coupled folate transporter (SLC46A1)
 Target Info 
Modulator
Drug 2 ( Folic acid )
Drug Name Folic acid
Indication
Coronavirus Disease 2019 (COVID-19)
Phase 2/3