Natural Product: NPC191136

Natural Product ID:  NPC191136
Common Name:   Methyl (2R)-2-Amino-3-Sulfanylpropanoate
IUPAC Name:   methyl (2R)-2-amino-3-sulfanylpropanoate
Synonyms:  
Molecular Formula:   C4H9NO2S
Standard InCHIKey:  MCYHPZGUONZRGO-VKHMYHEASA-N
Standard InCHI:  InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1
Canonical SMILES:  COC(=O)[C@H](CS)N
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
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 0.9 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 707.9 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 39810.7 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 1995.3 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 13335.9 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 NPC191136 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
0.8043 Intermediate Similarity NPC198196
0.8043 Intermediate Similarity NPC49952
0.8043 Intermediate Similarity NPC136476
0.7955 Intermediate Similarity NPC254482
0.7955 Intermediate Similarity NPC317691
0.7955 Intermediate Similarity NPC110533
0.7955 Intermediate Similarity NPC326808
0.7872 Intermediate Similarity NPC204364
0.766 Intermediate Similarity NPC213876
0.766 Intermediate Similarity NPC185755
0.7551 Intermediate Similarity NPC170739
0.7551 Intermediate Similarity NPC193989
0.7551 Intermediate Similarity NPC152451
0.7115 Intermediate Similarity NPC317815
0.7059 Intermediate Similarity NPC114990
0.7059 Intermediate Similarity NPC125736
0.7059 Intermediate Similarity NPC319175
0.6957 Remote Similarity NPC326992
0.6957 Remote Similarity NPC168375
0.6957 Remote Similarity NPC121517
0.6957 Remote Similarity NPC53449
0.6939 Remote Similarity NPC306238
0.6939 Remote Similarity NPC228932
0.6939 Remote Similarity NPC248970
0.6852 Remote Similarity NPC102815
0.6818 Remote Similarity NPC272614
0.6818 Remote Similarity NPC21290
0.6818 Remote Similarity NPC116709
0.68 Remote Similarity NPC118187
0.68 Remote Similarity NPC181588
0.6667 Remote Similarity NPC145235
0.6667 Remote Similarity NPC167986
0.6667 Remote Similarity NPC291186
0.6667 Remote Similarity NPC318523
0.6531 Remote Similarity NPC198301
0.6531 Remote Similarity NPC126925
0.6531 Remote Similarity NPC325097
0.6531 Remote Similarity NPC132307
0.64 Remote Similarity NPC118459
0.64 Remote Similarity NPC327698
0.6316 Remote Similarity NPC283786
0.6316 Remote Similarity NPC82239
0.6304 Remote Similarity NPC63621
0.6275 Remote Similarity NPC297220
0.6271 Remote Similarity NPC321419
0.625 Remote Similarity NPC237525
0.625 Remote Similarity NPC66043
0.625 Remote Similarity NPC326212
0.6226 Remote Similarity NPC93888
0.6226 Remote Similarity NPC270805
0.6154 Remote Similarity NPC136159
0.6122 Remote Similarity NPC219143
0.6122 Remote Similarity NPC226265
0.6087 Remote Similarity NPC9294
0.6078 Remote Similarity NPC329263
0.5968 Remote Similarity NPC289691
0.5965 Remote Similarity NPC2801
0.5962 Remote Similarity NPC309658
0.5926 Remote Similarity NPC43204
0.5926 Remote Similarity NPC84636
0.5926 Remote Similarity NPC174246
0.5926 Remote Similarity NPC62045
0.5926 Remote Similarity NPC245027
0.5926 Remote Similarity NPC162620
0.5926 Remote Similarity NPC226027
0.5873 Remote Similarity NPC174304
0.5873 Remote Similarity NPC325597
0.5818 Remote Similarity NPC315977
0.5769 Remote Similarity NPC208793
0.5769 Remote Similarity NPC285322
0.5741 Remote Similarity NPC140872
0.5741 Remote Similarity NPC153370
0.5741 Remote Similarity NPC93081
0.5636 Remote Similarity NPC328378
0.5636 Remote Similarity NPC324825
0.5636 Remote Similarity NPC316231
0.5636 Remote Similarity NPC286989
0.5636 Remote Similarity NPC112890
0.5614 Remote Similarity NPC329495

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC191136 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
0.8043 Intermediate Similarity NPD9020 Approved
0.7955 Intermediate Similarity NPD8215 Approved
0.7955 Intermediate Similarity NPD8214 Approved
0.766 Intermediate Similarity NPD8982 Approved
0.7551 Intermediate Similarity NPD9021 Approved
0.7551 Intermediate Similarity NPD8803 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD8802 Approved
0.74 Intermediate Similarity NPD9025 Approved
0.7347 Intermediate Similarity NPD8873 Approved
0.7292 Intermediate Similarity NPD8801 Approved
0.7143 Intermediate Similarity NPD902 Approved
0.6939 Remote Similarity NPD8870 Approved
0.6818 Remote Similarity NPD8211 Approved
0.6818 Remote Similarity NPD8210 Phase 3
0.68 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6792 Remote Similarity NPD8849 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9214 Phase 3
0.6667 Remote Similarity NPD8805 Approved
0.6667 Remote Similarity NPD8804 Approved
0.6667 Remote Similarity NPD9213 Approved
0.6531 Remote Similarity NPD8798 Approved
0.6226 Remote Similarity NPD8624 Approved
0.6222 Remote Similarity NPD9136 Clinical (unspecified phase)
0.62 Remote Similarity NPD8869 Approved
0.6122 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6122 Remote Similarity NPD8609 Approved
0.6122 Remote Similarity NPD8216 Approved
0.6111 Remote Similarity NPD329 Discontinued
0.5968 Remote Similarity NPD364 Discontinued
0.5932 Remote Similarity NPD8848 Approved
0.5926 Remote Similarity NPD9017 Approved
0.5926 Remote Similarity NPD9018 Approved
0.5926 Remote Similarity NPD9016 Clinical (unspecified phase)
0.5893 Remote Similarity NPD9420 Clinical (unspecified phase)
0.5873 Remote Similarity NPD348 Approved
0.5854 Remote Similarity NPD7367 Approved
0.5854 Remote Similarity NPD51 Approved
0.5854 Remote Similarity NPD7368 Approved
0.5769 Remote Similarity NPD8610 Approved
0.5741 Remote Similarity NPD8577 Discontinued
0.5741 Remote Similarity NPD8808 Approved
0.5741 Remote Similarity NPD8809 Approved
0.5741 Remote Similarity NPD8614 Approved
0.5692 Remote Similarity NPD886 Clinical (unspecified phase)
0.5636 Remote Similarity NPD9044 Approved
0.5606 Remote Similarity NPD9452 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   29145;1550140
ChEMBL   CHEMBL1231844
ZINC  

Physicochemical Properties

Molecular Weight:  135.04
ALogP:  -0.3732
MLogP:  1.46
XLogP:  -0.088
# Rotatable Bonds:  6
Polar Surface Area:  91.12
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs