NPASS drugs

Drug Information

Drug ID:	NPD5762
Drug Name:	Treprostinil Diolamine
Molecular Formula:	C23H34O5.C4H11NO2
Canonical SMILES:	CCCCC[C@@H](CC[C@H]1[C@H](O)C[C@H]2[C@@H]1Cc1cccc(c1C2)OCC(=O)O)O.OCCNCCO
Standard InCHI:	InChI=1S/C23H34O5.C4H11NO2/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;6-3-1-5-2-4-7/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);5-7H,1-4H2/t16-,17-,18+,19-,21+;/m0./s1
Standard InCHIKey:	RHWRWEUCEXUUAV-ZSESPEEFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5762

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.

Range	Similarity Score Range
0-0.1	206
0.1-0.2	931
0.2-0.3	1941
0.3-0.4	3756
0.4-0.5	8252
0.5-0.6	4626
0.6-0.7	8580
0.7-0.8	2589
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD5762 OpenBabel08211708292D 41 42 0 0 1 0 0 0 0 0999 V2000 0.5000 -5.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -4.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -5.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -6.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0520 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7727 -5.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3689 -3.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3199 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0520 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9180 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -6.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5161 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9180 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -10.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -7.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3821 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 16 12 1 6 0 0 0 16 19 1 0 0 0 0 17 7 1 1 0 0 0 17 24 1 0 0 0 0 18 10 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 6 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 27 38 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

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

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