Natural Product: NPC48909

Natural Product ID:  NPC48909
Common Name:   (S)-2-Amino-3-(3-Chloro-4-Hydroxyphenyl)Propanoic Acid
IUPAC Name:   (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate
Synonyms:  
Molecular Formula:   C9H10ClNO3
Standard InCHIKey:  ACWBBAGYTKWBCD-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Canonical SMILES:  OC(=O)[C@H](Cc1ccc(c(c1)Cl)O)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
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[9151778]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[17512353]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[15196282]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens Inhibition = 63 % 27106710
NPT1157 Individual Protein L-type amino acid transporter 1 Homo sapiens Activity = 2.7 fmol/min 27106710

  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 NPC48909 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
0.878 High Similarity NPC106551
0.878 High Similarity NPC281686
0.878 High Similarity NPC188867
0.8571 High Similarity NPC239697
0.8346 Intermediate Similarity NPC142638
0.8346 Intermediate Similarity NPC317784
0.8231 Intermediate Similarity NPC27581
0.8154 Intermediate Similarity NPC326079
0.8 Intermediate Similarity NPC161593
0.8 Intermediate Similarity NPC145888
0.8 Intermediate Similarity NPC16031
0.8 Intermediate Similarity NPC319950
0.7941 Intermediate Similarity NPC325651
0.782 Intermediate Similarity NPC142577
0.777 Intermediate Similarity NPC88667
0.7698 Intermediate Similarity NPC30390
0.7612 Intermediate Similarity NPC56634
0.7571 Intermediate Similarity NPC326966
0.7536 Intermediate Similarity NPC476353
0.7536 Intermediate Similarity NPC321561
0.7482 Intermediate Similarity NPC296712
0.748 Intermediate Similarity NPC125732
0.748 Intermediate Similarity NPC245561
0.7465 Intermediate Similarity NPC76453
0.7448 Intermediate Similarity NPC241086
0.7448 Intermediate Similarity NPC318984
0.7448 Intermediate Similarity NPC328137
0.7448 Intermediate Similarity NPC317741
0.7448 Intermediate Similarity NPC282087
0.7448 Intermediate Similarity NPC318028
0.7448 Intermediate Similarity NPC259800
0.7429 Intermediate Similarity NPC478147
0.7419 Intermediate Similarity NPC52472
0.7364 Intermediate Similarity NPC145638
0.7364 Intermediate Similarity NPC290566
0.7347 Intermediate Similarity NPC66518
0.7329 Intermediate Similarity NPC106688
0.7329 Intermediate Similarity NPC326860
0.7329 Intermediate Similarity NPC197239
0.7324 Intermediate Similarity NPC45191
0.7317 Intermediate Similarity NPC293628
0.7317 Intermediate Similarity NPC10781
0.7317 Intermediate Similarity NPC122493
0.7308 Intermediate Similarity NPC313981
0.7299 Intermediate Similarity NPC474862
0.7273 Intermediate Similarity NPC309808
0.7273 Intermediate Similarity NPC244866
0.726 Intermediate Similarity NPC48202
0.723 Intermediate Similarity NPC13696
0.7188 Intermediate Similarity NPC13495
0.7177 Intermediate Similarity NPC324569
0.7165 Intermediate Similarity NPC68055
0.7152 Intermediate Similarity NPC17760
0.7143 Intermediate Similarity NPC151030
0.7143 Intermediate Similarity NPC269383
0.7123 Intermediate Similarity NPC6913
0.712 Intermediate Similarity NPC260000
0.7117 Intermediate Similarity NPC227778
0.708 Intermediate Similarity NPC283760
0.7068 Intermediate Similarity NPC146422
0.7063 Intermediate Similarity NPC280869
0.7047 Intermediate Similarity NPC86087
0.7037 Intermediate Similarity NPC213
0.7037 Intermediate Similarity NPC10286
0.7034 Intermediate Similarity NPC470392
0.7031 Intermediate Similarity NPC13426
0.7023 Intermediate Similarity NPC31274
0.7008 Intermediate Similarity NPC29601
0.6986 Remote Similarity NPC243404
0.697 Remote Similarity NPC326187
0.6951 Remote Similarity NPC49315
0.6933 Remote Similarity NPC91953
0.6929 Remote Similarity NPC42644
0.6923 Remote Similarity NPC67043
0.6917 Remote Similarity NPC222084
0.6914 Remote Similarity NPC209463
0.6913 Remote Similarity NPC238412
0.6908 Remote Similarity NPC182475
0.6899 Remote Similarity NPC291426
0.6899 Remote Similarity NPC178902
0.6899 Remote Similarity NPC164859
0.6894 Remote Similarity NPC146096
0.6892 Remote Similarity NPC6570
0.6875 Remote Similarity NPC289381
0.6875 Remote Similarity NPC155847
0.687 Remote Similarity NPC317592
0.6867 Remote Similarity NPC197921
0.685 Remote Similarity NPC107619
0.6849 Remote Similarity NPC257390
0.6846 Remote Similarity NPC8931
0.6846 Remote Similarity NPC261573
0.6846 Remote Similarity NPC120693
0.6845 Remote Similarity NPC45112
0.6845 Remote Similarity NPC134413
0.6845 Remote Similarity NPC263507
0.6845 Remote Similarity NPC271958
0.6838 Remote Similarity NPC118202
0.6824 Remote Similarity NPC470441
0.6821 Remote Similarity NPC469360
0.6815 Remote Similarity NPC17693
0.6815 Remote Similarity NPC48525
0.6806 Remote Similarity NPC305717
0.6803 Remote Similarity NPC328070
0.6795 Remote Similarity NPC241392
0.6788 Remote Similarity NPC160179
0.6788 Remote Similarity NPC317254
0.6786 Remote Similarity NPC115627
0.6786 Remote Similarity NPC169207
0.6786 Remote Similarity NPC118522
0.6779 Remote Similarity NPC109580
0.6772 Remote Similarity NPC473580
0.6767 Remote Similarity NPC97811
0.6767 Remote Similarity NPC153690
0.6765 Remote Similarity NPC59387
0.6765 Remote Similarity NPC148969
0.6763 Remote Similarity NPC85276
0.676 Remote Similarity NPC469443
0.6746 Remote Similarity NPC81010
0.6746 Remote Similarity NPC32977
0.6742 Remote Similarity NPC29989
0.6742 Remote Similarity NPC95178
0.6742 Remote Similarity NPC70843
0.6742 Remote Similarity NPC188677
0.6742 Remote Similarity NPC69332
0.6742 Remote Similarity NPC231705
0.6741 Remote Similarity NPC227553
0.6741 Remote Similarity NPC163674
0.6739 Remote Similarity NPC82963
0.6736 Remote Similarity NPC124776
0.6733 Remote Similarity NPC473052
0.6733 Remote Similarity NPC242159
0.6733 Remote Similarity NPC313694
0.6733 Remote Similarity NPC473055
0.6724 Remote Similarity NPC51047
0.6719 Remote Similarity NPC226096
0.6719 Remote Similarity NPC164514
0.6719 Remote Similarity NPC108606
0.6719 Remote Similarity NPC303611
0.6719 Remote Similarity NPC290515
0.6716 Remote Similarity NPC258056
0.6716 Remote Similarity NPC234639
0.6715 Remote Similarity NPC221870
0.6708 Remote Similarity NPC469243
0.6692 Remote Similarity NPC142297
0.6692 Remote Similarity NPC226699
0.6692 Remote Similarity NPC29883
0.6692 Remote Similarity NPC228737
0.6691 Remote Similarity NPC137096
0.6691 Remote Similarity NPC38458
0.6691 Remote Similarity NPC311737
0.6689 Remote Similarity NPC322526
0.6667 Remote Similarity NPC474149
0.6667 Remote Similarity NPC4665
0.6667 Remote Similarity NPC86678
0.6667 Remote Similarity NPC319579
0.6667 Remote Similarity NPC12730
0.6643 Remote Similarity NPC15350
0.6642 Remote Similarity NPC317305
0.6642 Remote Similarity NPC24101
0.6642 Remote Similarity NPC91452
0.6642 Remote Similarity NPC96224
0.6641 Remote Similarity NPC470202
0.6619 Remote Similarity NPC471924
0.6619 Remote Similarity NPC471925
0.6619 Remote Similarity NPC471928
0.6619 Remote Similarity NPC128249
0.6618 Remote Similarity NPC329011
0.6617 Remote Similarity NPC6984
0.6617 Remote Similarity NPC184658
0.6617 Remote Similarity NPC327481
0.6614 Remote Similarity NPC20142
0.6614 Remote Similarity NPC215351
0.6605 Remote Similarity NPC475544
0.6593 Remote Similarity NPC95172
0.6593 Remote Similarity NPC88141
0.6591 Remote Similarity NPC324786
0.6585 Remote Similarity NPC223207
0.6579 Remote Similarity NPC471201
0.6573 Remote Similarity NPC268348
0.6571 Remote Similarity NPC471926
0.6569 Remote Similarity NPC474584
0.6562 Remote Similarity NPC246679
0.6554 Remote Similarity NPC246991
0.6552 Remote Similarity NPC171372
0.6549 Remote Similarity NPC67791
0.6547 Remote Similarity NPC244403
0.6545 Remote Similarity NPC471771
0.6545 Remote Similarity NPC304074
0.6545 Remote Similarity NPC290755
0.6544 Remote Similarity NPC252544
0.6544 Remote Similarity NPC21162
0.6544 Remote Similarity NPC321252
0.6541 Remote Similarity NPC303141
0.6541 Remote Similarity NPC42383
0.6541 Remote Similarity NPC220060
0.6538 Remote Similarity NPC171843
0.6536 Remote Similarity NPC314252
0.6536 Remote Similarity NPC473371
0.6532 Remote Similarity NPC23167
0.6525 Remote Similarity NPC63126

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC48909 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
0.878 High Similarity NPD9568 Approved
0.8254 Intermediate Similarity NPD255 Approved
0.8254 Intermediate Similarity NPD256 Approved
0.8 Intermediate Similarity NPD9569 Approved
0.791 Intermediate Similarity NPD196 Phase 1
0.777 Intermediate Similarity NPD259 Phase 1
0.7754 Intermediate Similarity NPD9537 Phase 1
0.7754 Intermediate Similarity NPD9536 Phase 1
0.7661 Intermediate Similarity NPD9608 Approved
0.7661 Intermediate Similarity NPD9610 Approved
0.766 Intermediate Similarity NPD555 Phase 2
0.7626 Intermediate Similarity NPD3136 Phase 2
0.7626 Intermediate Similarity NPD9718 Approved
0.7609 Intermediate Similarity NPD454 Approved
0.7536 Intermediate Similarity NPD258 Approved
0.7536 Intermediate Similarity NPD257 Approved
0.7448 Intermediate Similarity NPD9570 Approved
0.7448 Intermediate Similarity NPD1537 Approved
0.7448 Intermediate Similarity NPD1519 Approved
0.7448 Intermediate Similarity NPD1538 Phase 1
0.7394 Intermediate Similarity NPD829 Discontinued
0.7364 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD1523 Approved
0.7329 Intermediate Similarity NPD1522 Approved
0.7317 Intermediate Similarity NPD9566 Approved
0.731 Intermediate Similarity NPD1536 Approved
0.7308 Intermediate Similarity NPD189 Phase 3
0.7308 Intermediate Similarity NPD188 Approved
0.7222 Intermediate Similarity NPD826 Approved
0.7222 Intermediate Similarity NPD825 Approved
0.7192 Intermediate Similarity NPD1520 Approved
0.7192 Intermediate Similarity NPD1521 Approved
0.7185 Intermediate Similarity NPD318 Approved
0.7185 Intermediate Similarity NPD317 Approved
0.7179 Intermediate Similarity NPD4018 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD274 Approved
0.7172 Intermediate Similarity NPD275 Approved
0.7143 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD3465 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1759 Phase 1
0.7105 Intermediate Similarity NPD6682 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD7450 Phase 2
0.709 Intermediate Similarity NPD9614 Approved
0.709 Intermediate Similarity NPD9618 Approved
0.7068 Intermediate Similarity NPD9379 Approved
0.7068 Intermediate Similarity NPD9377 Approved
0.7063 Intermediate Similarity NPD2614 Approved
0.7059 Intermediate Similarity NPD1758 Phase 1
0.7047 Intermediate Similarity NPD7978 Discontinued
0.6968 Remote Similarity NPD7523 Phase 3
0.6934 Remote Similarity NPD16 Approved
0.6934 Remote Similarity NPD856 Approved
0.6923 Remote Similarity NPD1969 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1973 Approved
0.6923 Remote Similarity NPD1972 Approved
0.6918 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6901 Remote Similarity NPD3098 Discontinued
0.6879 Remote Similarity NPD2561 Approved
0.6879 Remote Similarity NPD2562 Approved
0.6879 Remote Similarity NPD3455 Phase 2
0.6845 Remote Similarity NPD7959 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6831 Remote Similarity NPD9622 Approved
0.6824 Remote Similarity NPD1184 Approved
0.6815 Remote Similarity NPD2370 Clinical (unspecified phase)
0.6812 Remote Similarity NPD828 Approved
0.6805 Remote Similarity NPD8014 Clinical (unspecified phase)
0.6797 Remote Similarity NPD3400 Discontinued
0.6795 Remote Similarity NPD3364 Phase 3
0.6786 Remote Similarity NPD9381 Approved
0.6786 Remote Similarity NPD9384 Approved
0.675 Remote Similarity NPD7495 Discontinued
0.675 Remote Similarity NPD8019 Approved
0.6741 Remote Similarity NPD9508 Approved
0.6719 Remote Similarity NPD9609 Approved
0.6719 Remote Similarity NPD253 Approved
0.6719 Remote Similarity NPD9612 Approved
0.6719 Remote Similarity NPD9611 Approved
0.6713 Remote Similarity NPD182 Clinical (unspecified phase)
0.6692 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6691 Remote Similarity NPD9613 Approved
0.6691 Remote Similarity NPD9616 Approved
0.6691 Remote Similarity NPD9615 Approved
0.669 Remote Similarity NPD7451 Discontinued
0.6667 Remote Similarity NPD2379 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6312 Discontinued
0.6667 Remote Similarity NPD2372 Approved
0.6645 Remote Similarity NPD2240 Approved
0.6645 Remote Similarity NPD2239 Approved
0.6643 Remote Similarity NPD316 Approved
0.6643 Remote Similarity NPD1077 Clinical (unspecified phase)
0.6627 Remote Similarity NPD5096 Phase 3
0.6627 Remote Similarity NPD3933 Discontinued
0.6627 Remote Similarity NPD5095 Phase 3
0.6621 Remote Similarity NPD1133 Approved
0.6621 Remote Similarity NPD3053 Approved
0.6621 Remote Similarity NPD1129 Approved
0.6621 Remote Similarity NPD1135 Approved
0.6621 Remote Similarity NPD1134 Approved
0.6621 Remote Similarity NPD1131 Approved
0.6621 Remote Similarity NPD3055 Approved
0.6599 Remote Similarity NPD1974 Clinical (unspecified phase)
0.6594 Remote Similarity NPD1476 Clinical (unspecified phase)
0.657 Remote Similarity NPD3936 Clinical (unspecified phase)
0.6548 Remote Similarity NPD5822 Clinical (unspecified phase)
0.6543 Remote Similarity NPD5355 Approved
0.6543 Remote Similarity NPD5356 Approved
0.6522 Remote Similarity NPD2234 Approved
0.6522 Remote Similarity NPD2228 Approved
0.6522 Remote Similarity NPD2229 Approved
0.651 Remote Similarity NPD597 Approved
0.651 Remote Similarity NPD598 Approved
0.651 Remote Similarity NPD601 Approved
0.6509 Remote Similarity NPD3366 Approved
0.6483 Remote Similarity NPD1755 Approved
0.6475 Remote Similarity NPD1075 Approved
0.6475 Remote Similarity NPD1074 Approved
0.6475 Remote Similarity NPD1073 Approved
0.6467 Remote Similarity NPD1132 Approved
0.6467 Remote Similarity NPD1136 Approved
0.6467 Remote Similarity NPD1130 Approved
0.6466 Remote Similarity NPD309 Approved
0.6466 Remote Similarity NPD310 Approved
0.6466 Remote Similarity NPD314 Approved
0.6466 Remote Similarity NPD10 Approved
0.6466 Remote Similarity NPD311 Approved
0.6466 Remote Similarity NPD315 Approved
0.6463 Remote Similarity NPD2194 Approved
0.6463 Remote Similarity NPD9619 Approved
0.6463 Remote Similarity NPD9621 Approved
0.6463 Remote Similarity NPD2195 Approved
0.6463 Remote Similarity NPD9620 Approved
0.646 Remote Similarity NPD6057 Approved
0.646 Remote Similarity NPD6056 Approved
0.6452 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6452 Remote Similarity NPD167 Phase 2
0.6452 Remote Similarity NPD168 Phase 1
0.6438 Remote Similarity NPD5311 Approved
0.6438 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6438 Remote Similarity NPD5310 Approved
0.6429 Remote Similarity NPD1348 Approved
0.6424 Remote Similarity NPD1555 Discontinued
0.642 Remote Similarity NPD3857 Clinical (unspecified phase)
0.6418 Remote Similarity NPD1040 Phase 2
0.6415 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6415 Remote Similarity NPD3536 Discontinued
0.6412 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6408 Remote Similarity NPD9545 Approved
0.6408 Remote Similarity NPD2617 Discontinued
0.6397 Remote Similarity NPD9266 Approved
0.6397 Remote Similarity NPD74 Approved
0.6375 Remote Similarity NPD6390 Discontinued
0.6375 Remote Similarity NPD9509 Clinical (unspecified phase)
0.637 Remote Similarity NPD1445 Approved
0.637 Remote Similarity NPD4659 Approved
0.637 Remote Similarity NPD1444 Approved
0.6364 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6358 Remote Similarity NPD5745 Approved
0.6357 Remote Similarity NPD2933 Approved
0.6357 Remote Similarity NPD747 Discontinued
0.6357 Remote Similarity NPD2934 Approved
0.6351 Remote Similarity NPD599 Approved
0.6351 Remote Similarity NPD602 Approved
0.6347 Remote Similarity NPD8303 Discontinued
0.6346 Remote Similarity NPD5958 Discontinued
0.6346 Remote Similarity NPD4534 Discontinued
0.6345 Remote Similarity NPD1535 Discovery
0.634 Remote Similarity NPD2568 Approved
0.634 Remote Similarity NPD3528 Clinical (unspecified phase)
0.634 Remote Similarity NPD2986 Phase 2
0.634 Remote Similarity NPD817 Approved
0.634 Remote Similarity NPD823 Approved
0.634 Remote Similarity NPD3054 Approved
0.634 Remote Similarity NPD2989 Phase 2
0.634 Remote Similarity NPD3052 Approved
0.6333 Remote Similarity NPD5163 Phase 2
0.6324 Remote Similarity NPD9267 Approved
0.6324 Remote Similarity NPD9263 Approved
0.6324 Remote Similarity NPD9532 Phase 3
0.6324 Remote Similarity NPD9264 Approved
0.6316 Remote Similarity NPD2203 Discontinued
0.6308 Remote Similarity NPD2859 Approved
0.6308 Remote Similarity NPD2860 Approved
0.6306 Remote Similarity NPD1416 Approved
0.6301 Remote Similarity NPD1481 Phase 2
0.6299 Remote Similarity NPD3555 Approved
0.6299 Remote Similarity NPD3553 Approved
0.6299 Remote Similarity NPD3552 Approved
0.6299 Remote Similarity NPD9279 Approved
0.6299 Remote Similarity NPD3554 Approved
0.6294 Remote Similarity NPD5304 Approved
0.6294 Remote Similarity NPD5303 Approved
0.629 Remote Similarity NPD111 Approved
0.6284 Remote Similarity NPD4103 Phase 2
0.6284 Remote Similarity NPD4104 Clinical (unspecified phase)
0.628 Remote Similarity NPD958 Approved
0.628 Remote Similarity NPD4424 Discontinued
0.628 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6276 Remote Similarity NPD3847 Discontinued

Structure

External Identifiers

PubChem CID   6951085;110992
ChEMBL   CHEMBL3808682
ZINC  

Physicochemical Properties

Molecular Weight:  215.03
ALogP:  -0.8004
MLogP:  1.9
XLogP:  -1.481
# Rotatable Bonds:  7
Polar Surface Area:  83.55
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  14

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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