Natural Product: NPC57565

Natural Product ID:  NPC57565
Common Name:   Dalfampridine
IUPAC Name:   pyridin-4-amine
Synonyms:   Ampyra; Ampyra Extended Release; Dalfampridine; EL-970; Fampridine; Fampyra; Neurelan
Molecular Formula:   C5H6N2
Standard InCHIKey:  NUKYPUAOHBNCPY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
Canonical SMILES:  N=c1cc[nH]cc1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota TCM_Taiwan*
NPO17691 Santalum album Species Santalaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT670 Individual Protein Thrombin Homo sapiens Ki > 2000000 nM 10.1016/S0960-894X(97)00210-2
NPT1568 Individual Protein Trypsin I Bos taurus Ki > 2000000 nM 10.1016/S0960-894X(97)00210-2
NPT1720 Individual Protein Plasminogen Homo sapiens Ki > 2000000 nM 10.1016/S0960-894X(97)00210-2
NPT1774 Protein Family Sodium channel alpha subunits; brain (Types I, II, III) Homo sapiens Inhibition = 1.2 % 2579237
NPT1774 Protein Family Sodium channel alpha subunits; brain (Types I, II, III) Homo sapiens Inhibition = 3.8 % 2579237
NPT2749 Individual Protein Acetylcholinesterase Rattus norvegicus IC50 > 500000 nM 10514292
NPT2854 Individual Protein Voltage-gated potassium channel subunit Kv1.3 Homo sapiens Kd = 195000 nM 15084131
NPT2 Others Unspecified Kd = 290000 nM 15084131
NPT2 Others Unspecified Kd = 590000 nM 15084131
NPT2 Others Unspecified Kd = 270000 nM 15084131
NPT2 Others Unspecified Kd = 29000 nM 15084131
NPT98 Individual Protein HERG Homo sapiens IC50 = 4400000 nM 15324906
NPT3043 Individual Protein Choline transporter Mus musculus Ki = 480839.35 nM 20637607
NPT32 Organism Mus musculus Mus musculus ED50 = 8.4 mg/kg 20356304
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 891.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 6309.6 nM PubChem BioAssay data set
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 1000 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 125.9 nM PubChem BioAssay data set
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 3548.1 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 44668.4 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 8912.5 nM PubChem BioAssay data set
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 3162.3 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 7943.3 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 63.1 nM PubChem BioAssay data set
NPT2621 Individual Protein Pteridine reductase 1 Leishmania major IC50 = 1900000 nM 21126022
NPT98 Individual Protein HERG Homo sapiens IC50 = 4365158.32 nM 21185626
NPT61 Individual Protein Beta-glucocerebrosidase Homo sapiens Potency 631 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 22.4 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 756.9 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 37685.8 nM PubChem BioAssay data set
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens AC50 = 63.1 nM PubChem BioAssay data set
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 > 20000 nM 21834513
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC90 > 0.02 nM 21834513
NPT2 Others Unspecified Ratio CC50/EC50 < 10 21834513
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 89125.1 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 6510.4 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 25099.9 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 6309.6 nM PubChem BioAssay data set
NPT1417 Individual Protein Transcriptional regulator ERG Homo sapiens Potency 2818.4 nM PubChem BioAssay data set
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency 29092.9 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 50000 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 14125.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2206.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6681.9 nM PubChem BioAssay data set
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77585.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 70794.6 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 1995262.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 39810.7 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 49397.9 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 17782.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1188.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34.7 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 1122 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 631 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC57565 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.68 Remote Similarity NPC230087
0.6458 Remote Similarity NPC305607
0.6038 Remote Similarity NPC212436

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC57565 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD8841 Approved
0.9744 High Similarity NPD8843 Phase 3
0.9744 High Similarity NPD8844 Approved
0.6441 Remote Similarity NPD1098 Approved
0.6441 Remote Similarity NPD1097 Approved
0.6167 Remote Similarity NPD9498 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8042 Phase 2
0.5862 Remote Similarity NPD8043 Phase 2
0.5862 Remote Similarity NPD9368 Phase 2
0.5769 Remote Similarity NPD9285 Approved

Structure

External Identifiers

PubChem CID   1727
ChEMBL   CHEMBL284348
ZINC  

Physicochemical Properties

Molecular Weight:  94.05
ALogP:  -0.8458
MLogP:  1.79
XLogP:  0.839
# Rotatable Bonds:  0
Polar Surface Area:  35.88
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  7

Download Data

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