General Information of the Compound
Compound ID
CP0064156
Compound Name
(DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid
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Synonyms
5,10-Dideaza-5,6,7,8-tetrahydrofolic acid
5,10-Dideazatetrahydrofolic Acid
5,10-dideazatetrahydrofolate
5,10-dideazatetrahydrofolic acid
95693-76-8
AC1L2XXH
C21H25N5O6
CHEMBL142806
DATHF
DDATHF
L-Glutamic acid, N-(4-(2-(2-amino-1,4,5,6,7,8-hexahydro-4-oxopyrido(2,3-d)pyrimidin-6-yl)ethyl)benzoyl)-
L-Glutamic acid,N-[4-[2-(2-amino-3,4,5,6,7,8-hexahydro-4-oxopyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]-
Pyrido(2,3-d)pyrimidine, L-glutamic acid deriv
SCHEMBL9045915
ZUQBAQVRAURMCL-CVRLYYSRSA-N
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Structure
Formula
C21H25N5O6
Molecular Weight
443.46
Canonical SMILES
Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
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InChI
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
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InChIKey
ZUQBAQVRAURMCL-UHFFFAOYSA-N
Physicochemical Property
logP
0.6169
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
187.5
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
7
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: 135436405
SID: 15404248
ChEMBL ID
CHEMBL170101
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: PT01651, Dihydrofolate reductase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000341 WIL2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( DDATHF )
Drug Name DDATHF
Target(s)
Polypeptide deformylase (PDF)
 Target Info 
Inhibitor