Drug Information

Drug ID:  NPD2683
Drug Name:  posatirelin
Molecular Formula:  C17H28N4O4
Canonical SMILES:  CC(C[C@@H](C(=O)N1CCC[C@H]1C(=N)O)N=C([C@@H]1CCCC(=N1)O)O)C
Standard InCHI:  InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1
Standard InCHIKey:  DPNGIIPSQYKWQA-AVGNSLFASA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2683

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8933 NPC256312
High Similarity 0.8933 NPC266888
High Similarity 0.8933 NPC161774
High Similarity 0.8684 NPC209156
High Similarity 0.8667 NPC196007
High Similarity 0.8667 NPC214532
High Similarity 0.8667 NPC76297
Intermediate Similarity 0.8375 NPC312315
Intermediate Similarity 0.8171 NPC470783
Intermediate Similarity 0.8 NPC84182
Intermediate Similarity 0.8 NPC128005
Intermediate Similarity 0.7711 NPC31756
Intermediate Similarity 0.7619 NPC476156
Intermediate Similarity 0.7619 NPC476117
Intermediate Similarity 0.7619 NPC476243
Intermediate Similarity 0.7619 NPC476137
Intermediate Similarity 0.76 NPC243964
Intermediate Similarity 0.7529 NPC476302
Intermediate Similarity 0.7471 NPC472351
Intermediate Similarity 0.7442 NPC53858
Intermediate Similarity 0.7442 NPC84128
Intermediate Similarity 0.7439 NPC327272
Intermediate Similarity 0.7363 NPC475801
Intermediate Similarity 0.7363 NPC474593
Intermediate Similarity 0.7326 NPC23984
Intermediate Similarity 0.7317 NPC126186
Intermediate Similarity 0.7303 NPC477539
Intermediate Similarity 0.7284 NPC470781
Intermediate Similarity 0.7283 NPC474576
Intermediate Similarity 0.7263 NPC47076
Intermediate Similarity 0.7263 NPC134504
Intermediate Similarity 0.7253 NPC275715
Intermediate Similarity 0.7204 NPC173763
Intermediate Similarity 0.7204 NPC62263
Intermediate Similarity 0.7204 NPC471098
Intermediate Similarity 0.7143 NPC470782
Intermediate Similarity 0.7059 NPC59867
Remote Similarity 0.6979 NPC117829
Remote Similarity 0.6966 NPC235078
Remote Similarity 0.6947 NPC301010
Remote Similarity 0.6932 NPC475542
Remote Similarity 0.6931 NPC128303
Remote Similarity 0.6915 NPC477538
Remote Similarity 0.6875 NPC280066
Remote Similarity 0.6863 NPC241394
Remote Similarity 0.6854 NPC184473
Remote Similarity 0.6829 NPC322274
Remote Similarity 0.6795 NPC314510
Remote Similarity 0.6768 NPC220234
Remote Similarity 0.6735 NPC473597
Remote Similarity 0.6667 NPC476877
Remote Similarity 0.6667 NPC6902
Remote Similarity 0.6667 NPC287693
Remote Similarity 0.66 NPC475440
Remote Similarity 0.66 NPC475188
Remote Similarity 0.6569 NPC5864
Remote Similarity 0.6569 NPC301148
Remote Similarity 0.6569 NPC124554
Remote Similarity 0.6538 NPC476876
Remote Similarity 0.6512 NPC320221
Remote Similarity 0.6505 NPC198344
Remote Similarity 0.6484 NPC284456
Remote Similarity 0.6442 NPC323720
Remote Similarity 0.6442 NPC124549
Remote Similarity 0.6436 NPC475758
Remote Similarity 0.6421 NPC473495
Remote Similarity 0.6415 NPC207820
Remote Similarity 0.6408 NPC475149
Remote Similarity 0.6408 NPC471097
Remote Similarity 0.6373 NPC13175
Remote Similarity 0.6373 NPC475791
Remote Similarity 0.631 NPC250953
Remote Similarity 0.6306 NPC296043
Remote Similarity 0.6273 NPC63191
Remote Similarity 0.6273 NPC471202
Remote Similarity 0.6262 NPC171734
Remote Similarity 0.6262 NPC67009
Remote Similarity 0.625 NPC329216
Remote Similarity 0.6239 NPC476875
Remote Similarity 0.6226 NPC475637
Remote Similarity 0.622 NPC57420
Remote Similarity 0.6207 NPC315897
Remote Similarity 0.6186 NPC322966
Remote Similarity 0.6174 NPC160688
Remote Similarity 0.6162 NPC315237
Remote Similarity 0.6125 NPC327748
Remote Similarity 0.6125 NPC321468
Remote Similarity 0.6087 NPC470652
Remote Similarity 0.6076 NPC317147
Remote Similarity 0.6049 NPC329564
Remote Similarity 0.6049 NPC327170
Remote Similarity 0.6044 NPC191774
Remote Similarity 0.6034 NPC315188
Remote Similarity 0.602 NPC155230
Remote Similarity 0.6017 NPC470654
Remote Similarity 0.6017 NPC470650
Remote Similarity 0.6017 NPC470653
Remote Similarity 0.6 NPC470109
Remote Similarity 0.6 NPC469899
Remote Similarity 0.5952 NPC262615
Remote Similarity 0.5941 NPC38172
Remote Similarity 0.5932 NPC50520
Remote Similarity 0.593 NPC470110
Remote Similarity 0.593 NPC306696
Remote Similarity 0.5926 NPC317143
Remote Similarity 0.5926 NPC316826
Remote Similarity 0.5926 NPC320598
Remote Similarity 0.5926 NPC254541
Remote Similarity 0.5904 NPC105297
Remote Similarity 0.59 NPC476019
Remote Similarity 0.5882 NPC470108
Remote Similarity 0.5877 NPC288109
Remote Similarity 0.5875 NPC318260
Remote Similarity 0.5867 NPC87359
Remote Similarity 0.5867 NPC180402
Remote Similarity 0.5862 NPC15864
Remote Similarity 0.5847 NPC200964
Remote Similarity 0.5833 NPC6975
Remote Similarity 0.5802 NPC176164
Remote Similarity 0.5802 NPC189301
Remote Similarity 0.5795 NPC478256
Remote Similarity 0.5789 NPC80350
Remote Similarity 0.5765 NPC128559
Remote Similarity 0.5758 NPC324506
Remote Similarity 0.575 NPC477518
Remote Similarity 0.5738 NPC470651
Remote Similarity 0.5738 NPC470655
Remote Similarity 0.5732 NPC292299
Remote Similarity 0.5732 NPC34838
Remote Similarity 0.5726 NPC477237
Remote Similarity 0.5699 NPC325902
Remote Similarity 0.5699 NPC37681
Remote Similarity 0.5679 NPC278209
Remote Similarity 0.5673 NPC469739
Remote Similarity 0.5667 NPC202521
Remote Similarity 0.5667 NPC29326
Remote Similarity 0.5663 NPC263207
Remote Similarity 0.5641 NPC322946
Remote Similarity 0.5641 NPC285926
Remote Similarity 0.5641 NPC14672
Remote Similarity 0.5641 NPC471131
Remote Similarity 0.5641 NPC315276
Remote Similarity 0.563 NPC477238
Remote Similarity 0.5625 NPC246005
Remote Similarity 0.5603 NPC473819

Drug Structure

External Identifiers

TTD   DIB016300
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  352.21
ALogP  -1.628
MLogP  2.45
XLogP  1.353
HDA  8
HBD  4
Rotatable Bonds  12
TPSA  129.57
RO5 Violation  0