NPASS drugs

Drug Information

Drug ID:	NPD7684
Drug Name:	Naldemedine
Molecular Formula:	C32H34N4O6
Canonical SMILES:	OC(=NC(c1onc(n1)c1ccccc1)(C)C)C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1
Standard InCHI:	InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
Standard InCHIKey:	AXQACEQYCPKDMV-RZAWKFBISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7684

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	455
0.1-0.2	1869
0.2-0.3	7294
0.3-0.4	6550
0.4-0.5	10811
0.5-0.6	3288
0.6-0.7	618
0.7-0.8	5
0.8-0.85	0
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	0.7148	NPC476997
Intermediate Similarity	0.7121	NPC476996
Intermediate Similarity	0.7121	NPC476998
Intermediate Similarity	0.7088	NPC476995
Intermediate Similarity	0.7082	NPC476994
Remote Similarity	0.6963	NPC189079
Remote Similarity	0.6953	NPC46970
Remote Similarity	0.695	NPC237978
Remote Similarity	0.6926	NPC133609
Remote Similarity	0.6908	NPC255800
Remote Similarity	0.6908	NPC96584
Remote Similarity	0.6897	NPC476999
Remote Similarity	0.6887	NPC122463
Remote Similarity	0.6836	NPC136924
Remote Similarity	0.6834	NPC35761
Remote Similarity	0.6832	NPC201508
Remote Similarity	0.6765	NPC472031
Remote Similarity	0.6765	NPC472067
Remote Similarity	0.6765	NPC472066
Remote Similarity	0.6755	NPC277351
Remote Similarity	0.675	NPC315467
Remote Similarity	0.6736	NPC305847
Remote Similarity	0.673	NPC469792
Remote Similarity	0.6726	NPC478010
Remote Similarity	0.6726	NPC478009
Remote Similarity	0.6708	NPC302449
Remote Similarity	0.6704	NPC477806
Remote Similarity	0.6704	NPC477795
Remote Similarity	0.6704	NPC477796
Remote Similarity	0.6704	NPC477805
Remote Similarity	0.6691	NPC472068
Remote Similarity	0.6655	NPC129897
Remote Similarity	0.6642	NPC160666
Remote Similarity	0.6641	NPC471615
Remote Similarity	0.6641	NPC308906
Remote Similarity	0.6628	NPC280272
Remote Similarity	0.6617	NPC131486
Remote Similarity	0.6582	NPC51854
Remote Similarity	0.6565	NPC118121
Remote Similarity	0.6545	NPC9729
Remote Similarity	0.6544	NPC477395
Remote Similarity	0.6538	NPC473822
Remote Similarity	0.6538	NPC204446
Remote Similarity	0.6537	NPC251160
Remote Similarity	0.6529	NPC260909
Remote Similarity	0.6528	NPC314176
Remote Similarity	0.652	NPC15406
Remote Similarity	0.6511	NPC244543
Remote Similarity	0.651	NPC470931
Remote Similarity	0.6506	NPC208898
Remote Similarity	0.6505	NPC237901
Remote Similarity	0.6505	NPC195788
Remote Similarity	0.6496	NPC284141
Remote Similarity	0.6493	NPC478011
Remote Similarity	0.6493	NPC478012
Remote Similarity	0.6491	NPC200888
Remote Similarity	0.6481	NPC272549
Remote Similarity	0.6477	NPC284685
Remote Similarity	0.6477	NPC478006
Remote Similarity	0.6473	NPC202605
Remote Similarity	0.6473	NPC112206
Remote Similarity	0.6473	NPC203168
Remote Similarity	0.6471	NPC474595
Remote Similarity	0.6468	NPC151470
Remote Similarity	0.6468	NPC471489
Remote Similarity	0.6468	NPC64576
Remote Similarity	0.6468	NPC254045
Remote Similarity	0.6468	NPC201055
Remote Similarity	0.6462	NPC471531
Remote Similarity	0.6459	NPC290689
Remote Similarity	0.6459	NPC219664
Remote Similarity	0.6458	NPC473183
Remote Similarity	0.6454	NPC191489
Remote Similarity	0.6452	NPC478093
Remote Similarity	0.6452	NPC78284
Remote Similarity	0.645	NPC148409
Remote Similarity	0.6448	NPC474594
Remote Similarity	0.6447	NPC210296
Remote Similarity	0.6447	NPC217554
Remote Similarity	0.644	NPC234318
Remote Similarity	0.6439	NPC77878
Remote Similarity	0.6439	NPC183537
Remote Similarity	0.6426	NPC478091
Remote Similarity	0.6426	NPC478092
Remote Similarity	0.6426	NPC473589
Remote Similarity	0.6426	NPC30182
Remote Similarity	0.6423	NPC320088
Remote Similarity	0.642	NPC469589
Remote Similarity	0.6412	NPC469594
Remote Similarity	0.6411	NPC318805
Remote Similarity	0.6411	NPC41122
Remote Similarity	0.6407	NPC473182
Remote Similarity	0.6395	NPC476651
Remote Similarity	0.6394	NPC477531
Remote Similarity	0.6391	NPC473449
Remote Similarity	0.6388	NPC46451
Remote Similarity	0.6388	NPC250178
Remote Similarity	0.6387	NPC124657
Remote Similarity	0.6384	NPC473184
Remote Similarity	0.6381	NPC252251
Remote Similarity	0.6375	NPC161804
Remote Similarity	0.6374	NPC474183
Remote Similarity	0.6374	NPC82472
Remote Similarity	0.6374	NPC11408
Remote Similarity	0.6371	NPC242923
Remote Similarity	0.6367	NPC202503
Remote Similarity	0.6367	NPC248642
Remote Similarity	0.6367	NPC304183
Remote Similarity	0.6367	NPC2497
Remote Similarity	0.6364	NPC100734
Remote Similarity	0.6364	NPC315634
Remote Similarity	0.6364	NPC475654
Remote Similarity	0.6364	NPC88923
Remote Similarity	0.636	NPC85381
Remote Similarity	0.636	NPC295228
Remote Similarity	0.636	NPC158376
Remote Similarity	0.636	NPC306555
Remote Similarity	0.636	NPC117188
Remote Similarity	0.636	NPC145832
Remote Similarity	0.636	NPC12053
Remote Similarity	0.636	NPC205421
Remote Similarity	0.636	NPC474931
Remote Similarity	0.636	NPC81218
Remote Similarity	0.6357	NPC209174
Remote Similarity	0.6357	NPC471561
Remote Similarity	0.6357	NPC24019
Remote Similarity	0.6352	NPC99179
Remote Similarity	0.6352	NPC220961
Remote Similarity	0.6351	NPC209981
Remote Similarity	0.635	NPC467439
Remote Similarity	0.635	NPC100079
Remote Similarity	0.635	NPC23614
Remote Similarity	0.6349	NPC17677
Remote Similarity	0.6348	NPC318068
Remote Similarity	0.6343	NPC473458
Remote Similarity	0.6343	NPC471513
Remote Similarity	0.6341	NPC156576
Remote Similarity	0.6341	NPC276674
Remote Similarity	0.6341	NPC33902
Remote Similarity	0.6341	NPC75179
Remote Similarity	0.6335	NPC314882
Remote Similarity	0.6335	NPC162653
Remote Similarity	0.6332	NPC101312
Remote Similarity	0.6331	NPC237579
Remote Similarity	0.6331	NPC477396
Remote Similarity	0.6331	NPC22115
Remote Similarity	0.6331	NPC275680
Remote Similarity	0.6328	NPC164374
Remote Similarity	0.6328	NPC137929
Remote Similarity	0.6326	NPC288110
Remote Similarity	0.6323	NPC471303
Remote Similarity	0.6322	NPC149471
Remote Similarity	0.6322	NPC271215
Remote Similarity	0.6321	NPC67401
Remote Similarity	0.6318	NPC477393
Remote Similarity	0.6314	NPC470785
Remote Similarity	0.6314	NPC470784
Remote Similarity	0.6312	NPC478080
Remote Similarity	0.6312	NPC314552
Remote Similarity	0.6311	NPC320223
Remote Similarity	0.6311	NPC114364
Remote Similarity	0.631	NPC66909
Remote Similarity	0.6308	NPC471532
Remote Similarity	0.6304	NPC472111
Remote Similarity	0.6303	NPC324144
Remote Similarity	0.6302	NPC10653
Remote Similarity	0.6302	NPC318525
Remote Similarity	0.6302	NPC174049
Remote Similarity	0.6301	NPC116284
Remote Similarity	0.63	NPC108342
Remote Similarity	0.6299	NPC25897
Remote Similarity	0.6298	NPC235076
Remote Similarity	0.6296	NPC477397
Remote Similarity	0.6296	NPC470821
Remote Similarity	0.6295	NPC280638
Remote Similarity	0.6295	NPC471563
Remote Similarity	0.6292	NPC210140
Remote Similarity	0.629	NPC212237
Remote Similarity	0.629	NPC116465
Remote Similarity	0.6286	NPC126284
Remote Similarity	0.6285	NPC50548
Remote Similarity	0.6281	NPC89549
Remote Similarity	0.6278	NPC477532
Remote Similarity	0.6277	NPC184680
Remote Similarity	0.6277	NPC189903
Remote Similarity	0.6277	NPC182907
Remote Similarity	0.6276	NPC78222
Remote Similarity	0.6276	NPC196447
Remote Similarity	0.6276	NPC477563
Remote Similarity	0.6276	NPC13504
Remote Similarity	0.6276	NPC96603
Remote Similarity	0.6276	NPC136508
Remote Similarity	0.6276	NPC253043
Remote Similarity	0.6276	NPC212794
Remote Similarity	0.6276	NPC306843
Remote Similarity	0.6275	NPC31930
Remote Similarity	0.6271	NPC116701
Remote Similarity	0.627	NPC473053
Remote Similarity	0.6269	NPC188420
Remote Similarity	0.6265	NPC474904

Drug Structure

NPD7684 OpenBabel08211712032D 46 53 0 0 1 0 0 0 0 0999 V2000 -2.9646 2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 -1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8065 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 2.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 0.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7740 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -1.3412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8028 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 1.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9097 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 1.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 1.7767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 1.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -3.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -1.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -2.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 2.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -4.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -0.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 1.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 32 1 6 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 41 1 0 0 0 0 26 31 1 1 0 0 0 26 41 1 0 0 0 0 27 33 1 0 0 0 0 27 35 2 0 0 0 0 28 34 2 3 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 29 42 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 1 0 0 0 32 40 1 6 0 0 0 35 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001234
DrugBank
ChEMBL
IUPHAR/BPS	9150
PharmaGKB
KEGG Drug
PubChem CID	54732242
ChEBI
CAS Number

Drug Properties

Molecular Weight	570.25
ALogP	-0.882
MLogP	3.88
XLogP	4.78
HDA	6
HBD	4
Rotatable Bonds	12
TPSA	144.67
RO5 Violation	0