Natural Product: NPC9294

Natural Product ID:  NPC9294
Common Name:   Alpha-Aminoisobutyric Acid
IUPAC Name:   2-azaniumyl-2-methylpropanoate
Synonyms:   Alpha-Aminoisobutyric Acid
Molecular Formula:   C4H9NO2
Standard InCHIKey:  FUOOLUPWFVMBKG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
Canonical SMILES:  OC(=O)C(N)(C)C
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
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[21543078]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[19573517]
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 23000000 nM 21955456

  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 NPC9294 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
0.8 Intermediate Similarity NPC107645
0.7949 Intermediate Similarity NPC121517
0.7949 Intermediate Similarity NPC168375
0.7949 Intermediate Similarity NPC53449
0.7949 Intermediate Similarity NPC326992
0.7838 Intermediate Similarity NPC272614
0.7838 Intermediate Similarity NPC116709
0.7838 Intermediate Similarity NPC21290
0.7805 Intermediate Similarity NPC132307
0.7805 Intermediate Similarity NPC126925
0.7805 Intermediate Similarity NPC325097
0.7561 Intermediate Similarity NPC167986
0.7561 Intermediate Similarity NPC291186
0.7381 Intermediate Similarity NPC198301
0.7209 Intermediate Similarity NPC118459
0.7209 Intermediate Similarity NPC327698
0.7179 Intermediate Similarity NPC63621
0.7073 Intermediate Similarity NPC326212
0.7073 Intermediate Similarity NPC237525
0.7073 Intermediate Similarity NPC66043
0.7045 Intermediate Similarity NPC297220
0.6957 Remote Similarity NPC226027
0.6957 Remote Similarity NPC62045
0.6957 Remote Similarity NPC84636
0.6957 Remote Similarity NPC162620
0.6957 Remote Similarity NPC245027
0.6957 Remote Similarity NPC43204
0.6957 Remote Similarity NPC174246
0.6889 Remote Similarity NPC204364
0.6818 Remote Similarity NPC329263
0.6765 Remote Similarity NPC314668
0.6765 Remote Similarity NPC230726
0.6757 Remote Similarity NPC313303
0.6667 Remote Similarity NPC49952
0.6667 Remote Similarity NPC185755
0.6667 Remote Similarity NPC136476
0.6667 Remote Similarity NPC213876
0.6667 Remote Similarity NPC155512
0.6596 Remote Similarity NPC170739
0.6596 Remote Similarity NPC93888
0.6596 Remote Similarity NPC152451
0.6596 Remote Similarity NPC270805
0.6596 Remote Similarity NPC328378
0.6596 Remote Similarity NPC193989
0.6585 Remote Similarity NPC18188
0.6579 Remote Similarity NPC114517
0.6522 Remote Similarity NPC181588
0.6522 Remote Similarity NPC136159
0.6512 Remote Similarity NPC326808
0.6512 Remote Similarity NPC226265
0.6512 Remote Similarity NPC317691
0.6512 Remote Similarity NPC254482
0.6512 Remote Similarity NPC219143
0.6512 Remote Similarity NPC110533
0.6458 Remote Similarity NPC315977
0.6444 Remote Similarity NPC285322
0.6444 Remote Similarity NPC208793
0.6429 Remote Similarity NPC327250
0.64 Remote Similarity NPC316889
0.64 Remote Similarity NPC321118
0.6389 Remote Similarity NPC126681
0.6383 Remote Similarity NPC140872
0.6383 Remote Similarity NPC93081
0.6383 Remote Similarity NPC153370
0.6304 Remote Similarity NPC309658
0.6286 Remote Similarity NPC149209
0.625 Remote Similarity NPC112890
0.625 Remote Similarity NPC316231
0.625 Remote Similarity NPC324825
0.6216 Remote Similarity NPC61066
0.6216 Remote Similarity NPC122768
0.6216 Remote Similarity NPC151140
0.6216 Remote Similarity NPC104195
0.62 Remote Similarity NPC317815
0.6122 Remote Similarity NPC114990
0.6122 Remote Similarity NPC125736
0.6122 Remote Similarity NPC273330
0.6122 Remote Similarity NPC137958
0.6087 Remote Similarity NPC191136
0.6061 Remote Similarity NPC181153
0.6 Remote Similarity NPC276294
0.5962 Remote Similarity NPC102815
0.5962 Remote Similarity NPC2801
0.5957 Remote Similarity NPC228932
0.5957 Remote Similarity NPC248970
0.5957 Remote Similarity NPC198196
0.5957 Remote Similarity NPC306238
0.5952 Remote Similarity NPC69179
0.5926 Remote Similarity NPC190385
0.5918 Remote Similarity NPC286989
0.5897 Remote Similarity NPC280532
0.5897 Remote Similarity NPC328569
0.5897 Remote Similarity NPC212144
0.5882 Remote Similarity NPC197087
0.5882 Remote Similarity NPC329495
0.5882 Remote Similarity NPC190184
0.587 Remote Similarity NPC323974
0.5854 Remote Similarity NPC134570
0.5849 Remote Similarity NPC38463
0.5833 Remote Similarity NPC316168
0.5833 Remote Similarity NPC118187
0.5818 Remote Similarity NPC316826
0.5818 Remote Similarity NPC317143
0.5818 Remote Similarity NPC321468
0.5818 Remote Similarity NPC327748
0.58 Remote Similarity NPC319175
0.5789 Remote Similarity NPC174368
0.5769 Remote Similarity NPC60672
0.5769 Remote Similarity NPC183845
0.5769 Remote Similarity NPC279661
0.5769 Remote Similarity NPC322091
0.5769 Remote Similarity NPC145235
0.575 Remote Similarity NPC260324
0.5741 Remote Similarity NPC317147
0.5741 Remote Similarity NPC318260
0.5741 Remote Similarity NPC278209
0.5714 Remote Similarity NPC329564
0.5714 Remote Similarity NPC327542
0.5714 Remote Similarity NPC327170
0.5714 Remote Similarity NPC227850
0.5714 Remote Similarity NPC318523
0.5686 Remote Similarity NPC155156
0.5686 Remote Similarity NPC200550
0.5686 Remote Similarity NPC322946
0.566 Remote Similarity NPC10915
0.566 Remote Similarity NPC322573
0.566 Remote Similarity NPC327831
0.5641 Remote Similarity NPC241404
0.5636 Remote Similarity NPC189301
0.5636 Remote Similarity NPC176164
0.561 Remote Similarity NPC307027

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC9294 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
0.7838 Intermediate Similarity NPD8211 Approved
0.7838 Intermediate Similarity NPD8210 Phase 3
0.7805 Intermediate Similarity NPD8798 Approved
0.7561 Intermediate Similarity NPD8805 Approved
0.7561 Intermediate Similarity NPD8804 Approved
0.7333 Intermediate Similarity NPD8947 Approved
0.7333 Intermediate Similarity NPD8946 Approved
0.7273 Intermediate Similarity NPD8850 Approved
0.7105 Intermediate Similarity NPD9136 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD8801 Approved
0.6957 Remote Similarity NPD9018 Approved
0.6957 Remote Similarity NPD9017 Approved
0.6757 Remote Similarity NPD8557 Approved
0.6757 Remote Similarity NPD8558 Approved
0.6667 Remote Similarity NPD8982 Approved
0.6596 Remote Similarity NPD8802 Approved
0.6596 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6596 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6596 Remote Similarity NPD9021 Approved
0.6596 Remote Similarity NPD8624 Approved
0.6585 Remote Similarity NPD8623 Phase 1
0.6522 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6512 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6512 Remote Similarity NPD8214 Approved
0.6512 Remote Similarity NPD8215 Approved
0.6512 Remote Similarity NPD8216 Approved
0.6444 Remote Similarity NPD8610 Approved
0.6389 Remote Similarity NPD7371 Approved
0.6383 Remote Similarity NPD8808 Approved
0.6383 Remote Similarity NPD8614 Approved
0.6383 Remote Similarity NPD8809 Approved
0.6383 Remote Similarity NPD8873 Approved
0.625 Remote Similarity NPD9044 Approved
0.6154 Remote Similarity NPD8981 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8979 Approved
0.6154 Remote Similarity NPD8980 Approved
0.6122 Remote Similarity NPD8871 Approved
0.6122 Remote Similarity NPD8872 Phase 3
0.6122 Remote Similarity NPD9212 Clinical (unspecified phase)
0.6122 Remote Similarity NPD9025 Approved
0.6061 Remote Similarity NPD8201 Phase 2
0.6042 Remote Similarity NPD9213 Approved
0.6042 Remote Similarity NPD9214 Phase 3
0.6 Remote Similarity NPD8800 Approved
0.5957 Remote Similarity NPD8870 Approved
0.5957 Remote Similarity NPD9020 Approved
0.5926 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5882 Remote Similarity NPD8785 Approved
0.5882 Remote Similarity NPD8851 Phase 1
0.5882 Remote Similarity NPD8849 Clinical (unspecified phase)
0.587 Remote Similarity NPD9019 Approved
0.5833 Remote Similarity NPD7368 Approved
0.5833 Remote Similarity NPD8209 Phase 2
0.5833 Remote Similarity NPD8208 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7367 Approved
0.5833 Remote Similarity NPD51 Approved
0.5778 Remote Similarity NPD8609 Approved
0.5686 Remote Similarity NPD9441 Phase 2
0.5636 Remote Similarity NPD9433 Approved

Structure

External Identifiers

PubChem CID   5245672;6119
ChEMBL   CHEMBL1230906
ZINC  

Physicochemical Properties

Molecular Weight:  103.06
ALogP:  -0.3956
MLogP:  1.57
XLogP:  -2.714
# Rotatable Bonds:  5
Polar Surface Area:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs