Drug Information

Drug ID:  NPD5763
Drug Name:  Treprostinil
Molecular Formula:  C23H34O5
Canonical SMILES:  CCCCC[C@@H](CC[C@H]1[C@H](O)C[C@H]2[C@@H]1Cc1cccc(c1C2)OCC(=O)O)O
Standard InCHI:  InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
Standard InCHIKey:  PAJMKGZZBBTTOY-ZFORQUDYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD5763

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
Intermediate Similarity 0.8435 NPC95990
Intermediate Similarity 0.8158 NPC469699
Intermediate Similarity 0.8153 NPC327694
Intermediate Similarity 0.8143 NPC249425
Intermediate Similarity 0.8101 NPC318472
Intermediate Similarity 0.8058 NPC469386
Intermediate Similarity 0.8027 NPC131971
Intermediate Similarity 0.8014 NPC11089
Intermediate Similarity 0.8 NPC20360
Intermediate Similarity 0.7987 NPC163898
Intermediate Similarity 0.7956 NPC476332
Intermediate Similarity 0.7956 NPC473464
Intermediate Similarity 0.7931 NPC126101
Intermediate Similarity 0.7931 NPC327735
Intermediate Similarity 0.7902 NPC230219
Intermediate Similarity 0.7895 NPC273358
Intermediate Similarity 0.7895 NPC298647
Intermediate Similarity 0.7891 NPC221134
Intermediate Similarity 0.7887 NPC196193
Intermediate Similarity 0.7872 NPC176590
Intermediate Similarity 0.7867 NPC235195
Intermediate Similarity 0.7867 NPC280717
Intermediate Similarity 0.7867 NPC271607
Intermediate Similarity 0.7867 NPC19862
Intermediate Similarity 0.7862 NPC326278
Intermediate Similarity 0.7857 NPC470724
Intermediate Similarity 0.7852 NPC329980
Intermediate Similarity 0.7847 NPC26394
Intermediate Similarity 0.7829 NPC32017
Intermediate Similarity 0.7829 NPC159697
Intermediate Similarity 0.7829 NPC474795
Intermediate Similarity 0.7829 NPC96930
Intermediate Similarity 0.7829 NPC474940
Intermediate Similarity 0.7829 NPC130959
Intermediate Similarity 0.7829 NPC303013
Intermediate Similarity 0.7826 NPC188997
Intermediate Similarity 0.7817 NPC288290
Intermediate Similarity 0.7815 NPC211758
Intermediate Similarity 0.7815 NPC471608
Intermediate Similarity 0.7815 NPC87794
Intermediate Similarity 0.7808 NPC263367
Intermediate Similarity 0.7808 NPC156502
Intermediate Similarity 0.7808 NPC10737
Intermediate Similarity 0.7808 NPC54743
Intermediate Similarity 0.7808 NPC472800
Intermediate Similarity 0.7808 NPC177160
Intermediate Similarity 0.7808 NPC476699
Intermediate Similarity 0.7808 NPC477939
Intermediate Similarity 0.7808 NPC29799
Intermediate Similarity 0.7808 NPC209985
Intermediate Similarity 0.7808 NPC475628
Intermediate Similarity 0.7801 NPC473993
Intermediate Similarity 0.7793 NPC187616
Intermediate Similarity 0.7793 NPC193026
Intermediate Similarity 0.7793 NPC67247
Intermediate Similarity 0.7793 NPC16485
Intermediate Similarity 0.7793 NPC49603
Intermediate Similarity 0.7786 NPC470726
Intermediate Similarity 0.7785 NPC470937
Intermediate Similarity 0.7785 NPC93640
Intermediate Similarity 0.7785 NPC20631
Intermediate Similarity 0.7778 NPC51262
Intermediate Similarity 0.7778 NPC292206
Intermediate Similarity 0.7778 NPC18842
Intermediate Similarity 0.7778 NPC321502
Intermediate Similarity 0.777 NPC474130
Intermediate Similarity 0.777 NPC261992
Intermediate Similarity 0.7762 NPC470727
Intermediate Similarity 0.7762 NPC475880
Intermediate Similarity 0.7755 NPC131198
Intermediate Similarity 0.7755 NPC281780
Intermediate Similarity 0.7748 NPC86069
Intermediate Similarity 0.7748 NPC292256
Intermediate Similarity 0.7742 NPC302610
Intermediate Similarity 0.7737 NPC68339
Intermediate Similarity 0.7733 NPC155392
Intermediate Similarity 0.7733 NPC135767
Intermediate Similarity 0.7733 NPC184607
Intermediate Similarity 0.7733 NPC274721
Intermediate Similarity 0.7727 NPC470619
Intermediate Similarity 0.7727 NPC208785
Intermediate Similarity 0.7727 NPC470618
Intermediate Similarity 0.7727 NPC145527
Intermediate Similarity 0.7718 NPC138149
Intermediate Similarity 0.7718 NPC476334
Intermediate Similarity 0.7718 NPC471414
Intermediate Similarity 0.7712 NPC477879
Intermediate Similarity 0.7712 NPC236166
Intermediate Similarity 0.7703 NPC476025
Intermediate Similarity 0.7703 NPC475028
Intermediate Similarity 0.7703 NPC76032
Intermediate Similarity 0.7703 NPC132723
Intermediate Similarity 0.7698 NPC152946
Intermediate Similarity 0.7698 NPC46586
Intermediate Similarity 0.7698 NPC204535
Intermediate Similarity 0.7698 NPC150026
Intermediate Similarity 0.7698 NPC71090
Intermediate Similarity 0.7697 NPC475896
Intermediate Similarity 0.7697 NPC474054
Intermediate Similarity 0.7687 NPC92932
Intermediate Similarity 0.7687 NPC26954
Intermediate Similarity 0.7687 NPC471988
Intermediate Similarity 0.7687 NPC38099
Intermediate Similarity 0.7687 NPC471719
Intermediate Similarity 0.7682 NPC44530
Intermediate Similarity 0.7682 NPC477207
Intermediate Similarity 0.7682 NPC471667
Intermediate Similarity 0.7682 NPC96447
Intermediate Similarity 0.7682 NPC284881
Intermediate Similarity 0.7682 NPC474444
Intermediate Similarity 0.7682 NPC79429
Intermediate Similarity 0.7682 NPC93433
Intermediate Similarity 0.7682 NPC317237
Intermediate Similarity 0.7682 NPC264706
Intermediate Similarity 0.7682 NPC217635
Intermediate Similarity 0.7682 NPC277951
Intermediate Similarity 0.7681 NPC322569
Intermediate Similarity 0.7681 NPC473875
Intermediate Similarity 0.7677 NPC77310
Intermediate Similarity 0.7676 NPC186889
Intermediate Similarity 0.7676 NPC66331
Intermediate Similarity 0.7676 NPC98745
Intermediate Similarity 0.7671 NPC471942
Intermediate Similarity 0.7671 NPC478085
Intermediate Similarity 0.7669 NPC280760
Intermediate Similarity 0.7669 NPC208818
Intermediate Similarity 0.7667 NPC186033
Intermediate Similarity 0.7667 NPC253878
Intermediate Similarity 0.7662 NPC477206
Intermediate Similarity 0.7662 NPC181452
Intermediate Similarity 0.7662 NPC220006
Intermediate Similarity 0.7662 NPC253591
Intermediate Similarity 0.766 NPC81641
Intermediate Similarity 0.766 NPC170749
Intermediate Similarity 0.7658 NPC29727
Intermediate Similarity 0.7655 NPC85595
Intermediate Similarity 0.7643 NPC279379
Intermediate Similarity 0.7639 NPC325003
Intermediate Similarity 0.7635 NPC94994
Intermediate Similarity 0.7635 NPC477938
Intermediate Similarity 0.7635 NPC155963
Intermediate Similarity 0.7632 NPC476301
Intermediate Similarity 0.7632 NPC43508
Intermediate Similarity 0.7626 NPC475166
Intermediate Similarity 0.7625 NPC63061
Intermediate Similarity 0.7622 NPC470084
Intermediate Similarity 0.7619 NPC475029
Intermediate Similarity 0.7619 NPC476018
Intermediate Similarity 0.7619 NPC475011
Intermediate Similarity 0.7619 NPC472525
Intermediate Similarity 0.7619 NPC93783
Intermediate Similarity 0.7616 NPC252133
Intermediate Similarity 0.7616 NPC474104
Intermediate Similarity 0.7613 NPC241636
Intermediate Similarity 0.7613 NPC477381
Intermediate Similarity 0.7609 NPC471504
Intermediate Similarity 0.7609 NPC473290
Intermediate Similarity 0.7607 NPC475621
Intermediate Similarity 0.7606 NPC206882
Intermediate Similarity 0.7606 NPC128321
Intermediate Similarity 0.7603 NPC227719
Intermediate Similarity 0.7603 NPC211352
Intermediate Similarity 0.76 NPC29599
Intermediate Similarity 0.76 NPC287286
Intermediate Similarity 0.76 NPC475063
Intermediate Similarity 0.76 NPC477535
Intermediate Similarity 0.76 NPC100675
Intermediate Similarity 0.76 NPC263261
Intermediate Similarity 0.76 NPC87725
Intermediate Similarity 0.76 NPC475044
Intermediate Similarity 0.7597 NPC291326
Intermediate Similarity 0.7597 NPC117788
Intermediate Similarity 0.7597 NPC474856
Intermediate Similarity 0.7597 NPC308178
Intermediate Similarity 0.7597 NPC474834
Intermediate Similarity 0.7597 NPC469425
Intermediate Similarity 0.7597 NPC290902
Intermediate Similarity 0.7595 NPC478161
Intermediate Similarity 0.7595 NPC478159
Intermediate Similarity 0.7589 NPC293701
Intermediate Similarity 0.7589 NPC109822
Intermediate Similarity 0.7589 NPC140521
Intermediate Similarity 0.7589 NPC474237
Intermediate Similarity 0.7589 NPC114901
Intermediate Similarity 0.7589 NPC48990
Intermediate Similarity 0.7589 NPC94276
Intermediate Similarity 0.7586 NPC474246
Intermediate Similarity 0.7586 NPC29734
Intermediate Similarity 0.7586 NPC272650
Intermediate Similarity 0.7586 NPC267336
Intermediate Similarity 0.7586 NPC474143
Intermediate Similarity 0.7584 NPC183781
Intermediate Similarity 0.7584 NPC265335
Intermediate Similarity 0.7584 NPC151946
Intermediate Similarity 0.758 NPC205392
Intermediate Similarity 0.758 NPC149735
Intermediate Similarity 0.758 NPC115203
Intermediate Similarity 0.758 NPC105942
Intermediate Similarity 0.7569 NPC30174
Intermediate Similarity 0.7569 NPC271832

Drug Structure

External Identifiers

TTD   DAP001214
DrugBank   DB00374
ChEMBL   CHEMBL1237119
IUPHAR/BPS   5820
PharmaGKB   PA164768801
KEGG Drug  
PubChem CID   6918140
ChEBI   50861
CAS Number  81846-19-7

Drug Properties

Molecular Weight  390.24
ALogP  -2.7705
MLogP  3.44
XLogP  4.744
HDA  4
HBD  3
Rotatable Bonds  14
TPSA  86.99
RO5 Violation  0