NPASS drugs

Drug Information

Drug ID:	NPD1466
Drug Name:	Tafamidis Meglumine
Molecular Formula:	C14H7Cl2NO3.C7H17NO5
Canonical SMILES:	Clc1cc(Cl)cc(c1)c1nc2c(o1)cc(cc2)C(=O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Standard InCHI:	InChI=1S/C14H7Cl2NO3.C7H17NO5/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-6H,(H,18,19);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Standard InCHIKey:	DQJDBUPLRMRBAB-WZTVWXICSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1466

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	453
0.1-0.2	3552
0.2-0.3	9287
0.3-0.4	3926
0.4-0.5	11308
0.5-0.6	1893
0.6-0.7	426
0.7-0.8	44
0.8-0.85	1
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	0.8108	NPC314633
Intermediate Similarity	0.7964	NPC184408
Intermediate Similarity	0.7783	NPC39500
Intermediate Similarity	0.7725	NPC469961
Intermediate Similarity	0.7689	NPC161801
Intermediate Similarity	0.7668	NPC118228
Intermediate Similarity	0.7591	NPC321428
Intermediate Similarity	0.7576	NPC274640
Intermediate Similarity	0.7555	NPC205372
Intermediate Similarity	0.7523	NPC230403
Intermediate Similarity	0.7511	NPC144452
Intermediate Similarity	0.7489	NPC131885
Intermediate Similarity	0.7455	NPC187501
Intermediate Similarity	0.744	NPC286195
Intermediate Similarity	0.7403	NPC51388
Intermediate Similarity	0.7383	NPC144381
Intermediate Similarity	0.7371	NPC179287
Intermediate Similarity	0.7362	NPC474688
Intermediate Similarity	0.7333	NPC475844
Intermediate Similarity	0.7304	NPC208084
Intermediate Similarity	0.7288	NPC474701
Intermediate Similarity	0.7234	NPC140296
Intermediate Similarity	0.7232	NPC300156
Intermediate Similarity	0.7225	NPC87413
Intermediate Similarity	0.7205	NPC16066
Intermediate Similarity	0.72	NPC283117
Intermediate Similarity	0.7198	NPC225279
Intermediate Similarity	0.7186	NPC174576
Intermediate Similarity	0.7181	NPC269367
Intermediate Similarity	0.7155	NPC288987
Intermediate Similarity	0.7149	NPC294375
Intermediate Similarity	0.7149	NPC97746
Intermediate Similarity	0.7131	NPC160100
Intermediate Similarity	0.7118	NPC38237
Intermediate Similarity	0.7074	NPC146418
Intermediate Similarity	0.7056	NPC165964
Intermediate Similarity	0.7054	NPC34770
Intermediate Similarity	0.7048	NPC4687
Intermediate Similarity	0.704	NPC128823
Intermediate Similarity	0.7036	NPC185197
Intermediate Similarity	0.7021	NPC280799
Intermediate Similarity	0.7018	NPC39679
Intermediate Similarity	0.7009	NPC298436
Intermediate Similarity	0.7004	NPC58209
Intermediate Similarity	0.7004	NPC45190
Remote Similarity	0.6985	NPC172355
Remote Similarity	0.6979	NPC174760
Remote Similarity	0.6968	NPC475190
Remote Similarity	0.6926	NPC477589
Remote Similarity	0.6926	NPC477587
Remote Similarity	0.6926	NPC220337
Remote Similarity	0.6923	NPC293151
Remote Similarity	0.6923	NPC208364
Remote Similarity	0.6914	NPC209981
Remote Similarity	0.6914	NPC39370
Remote Similarity	0.6897	NPC474428
Remote Similarity	0.6889	NPC220408
Remote Similarity	0.6883	NPC166712
Remote Similarity	0.687	NPC477590
Remote Similarity	0.687	NPC477586
Remote Similarity	0.687	NPC477588
Remote Similarity	0.687	NPC477585
Remote Similarity	0.6857	NPC240384
Remote Similarity	0.6849	NPC194040
Remote Similarity	0.6848	NPC230683
Remote Similarity	0.6842	NPC196449
Remote Similarity	0.6842	NPC314222
Remote Similarity	0.684	NPC325297
Remote Similarity	0.6838	NPC116238
Remote Similarity	0.6831	NPC473186
Remote Similarity	0.6826	NPC249583
Remote Similarity	0.6822	NPC247803
Remote Similarity	0.682	NPC94842
Remote Similarity	0.6814	NPC280714
Remote Similarity	0.6813	NPC173250
Remote Similarity	0.6809	NPC3207
Remote Similarity	0.6804	NPC42591
Remote Similarity	0.6795	NPC232225
Remote Similarity	0.6794	NPC322644
Remote Similarity	0.679	NPC217176
Remote Similarity	0.6787	NPC242928
Remote Similarity	0.678	NPC169402
Remote Similarity	0.6777	NPC194740
Remote Similarity	0.6765	NPC150239
Remote Similarity	0.6763	NPC470018
Remote Similarity	0.6762	NPC102593
Remote Similarity	0.6762	NPC196718
Remote Similarity	0.6753	NPC270918
Remote Similarity	0.6744	NPC303225
Remote Similarity	0.6735	NPC329631
Remote Similarity	0.6727	NPC241025
Remote Similarity	0.6727	NPC116701
Remote Similarity	0.6724	NPC41382
Remote Similarity	0.6723	NPC250448
Remote Similarity	0.6721	NPC6786
Remote Similarity	0.6721	NPC15801
Remote Similarity	0.672	NPC188400
Remote Similarity	0.6719	NPC203373
Remote Similarity	0.671	NPC472286
Remote Similarity	0.671	NPC472287
Remote Similarity	0.6703	NPC9482
Remote Similarity	0.6697	NPC160381
Remote Similarity	0.6696	NPC317572
Remote Similarity	0.6695	NPC54066
Remote Similarity	0.6694	NPC244897
Remote Similarity	0.6693	NPC258048
Remote Similarity	0.6681	NPC308137
Remote Similarity	0.6681	NPC309919
Remote Similarity	0.6681	NPC310211
Remote Similarity	0.6681	NPC46561
Remote Similarity	0.6667	NPC192712
Remote Similarity	0.6667	NPC132539
Remote Similarity	0.6667	NPC168922
Remote Similarity	0.6667	NPC129897
Remote Similarity	0.6667	NPC198503
Remote Similarity	0.6654	NPC120513
Remote Similarity	0.6653	NPC291609
Remote Similarity	0.6653	NPC89508
Remote Similarity	0.6653	NPC267853
Remote Similarity	0.6653	NPC324361
Remote Similarity	0.6652	NPC141454
Remote Similarity	0.6651	NPC118511
Remote Similarity	0.6641	NPC470042
Remote Similarity	0.664	NPC49672
Remote Similarity	0.664	NPC316411
Remote Similarity	0.6639	NPC312645
Remote Similarity	0.6636	NPC470894
Remote Similarity	0.6629	NPC101312
Remote Similarity	0.6624	NPC209769
Remote Similarity	0.6621	NPC478032
Remote Similarity	0.6615	NPC282346
Remote Similarity	0.6614	NPC124300
Remote Similarity	0.6613	NPC35042
Remote Similarity	0.6609	NPC193238
Remote Similarity	0.6599	NPC323198
Remote Similarity	0.6598	NPC74575
Remote Similarity	0.6595	NPC169716
Remote Similarity	0.6591	NPC474798
Remote Similarity	0.6585	NPC315062
Remote Similarity	0.6585	NPC119006
Remote Similarity	0.6582	NPC476287
Remote Similarity	0.6578	NPC227824
Remote Similarity	0.6574	NPC148889
Remote Similarity	0.6568	NPC9894
Remote Similarity	0.6562	NPC67401
Remote Similarity	0.6562	NPC221873
Remote Similarity	0.6561	NPC208522
Remote Similarity	0.6559	NPC49547
Remote Similarity	0.6552	NPC475774
Remote Similarity	0.6552	NPC165599
Remote Similarity	0.6552	NPC476098
Remote Similarity	0.655	NPC112937
Remote Similarity	0.655	NPC472284
Remote Similarity	0.6546	NPC470017
Remote Similarity	0.6535	NPC72715
Remote Similarity	0.6535	NPC310618
Remote Similarity	0.6531	NPC257851
Remote Similarity	0.6525	NPC318068
Remote Similarity	0.6525	NPC470020
Remote Similarity	0.6524	NPC470930
Remote Similarity	0.6518	NPC206186
Remote Similarity	0.6518	NPC260434
Remote Similarity	0.6511	NPC210828
Remote Similarity	0.6511	NPC86834
Remote Similarity	0.651	NPC1608
Remote Similarity	0.651	NPC218388
Remote Similarity	0.6509	NPC57398
Remote Similarity	0.6506	NPC253675
Remote Similarity	0.6502	NPC216612
Remote Similarity	0.6498	NPC473800
Remote Similarity	0.6491	NPC276517
Remote Similarity	0.6488	NPC132642
Remote Similarity	0.6488	NPC323969
Remote Similarity	0.6485	NPC146976
Remote Similarity	0.6484	NPC8467
Remote Similarity	0.6482	NPC72905
Remote Similarity	0.6475	NPC322482
Remote Similarity	0.6473	NPC303658
Remote Similarity	0.6471	NPC472098
Remote Similarity	0.6468	NPC41501
Remote Similarity	0.6468	NPC244741
Remote Similarity	0.6466	NPC470586
Remote Similarity	0.6466	NPC172222
Remote Similarity	0.6463	NPC186351
Remote Similarity	0.6457	NPC142385
Remote Similarity	0.6454	NPC472061
Remote Similarity	0.6454	NPC104712
Remote Similarity	0.6446	NPC473179
Remote Similarity	0.6444	NPC236668
Remote Similarity	0.6435	NPC90229
Remote Similarity	0.6434	NPC473188
Remote Similarity	0.6429	NPC23294
Remote Similarity	0.642	NPC472099
Remote Similarity	0.6407	NPC306376
Remote Similarity	0.6402	NPC118940
Remote Similarity	0.6398	NPC53534
Remote Similarity	0.6397	NPC157931
Remote Similarity	0.6397	NPC478078
Remote Similarity	0.6392	NPC316224
Remote Similarity	0.6389	NPC470022

Drug Structure

NPD1466 OpenBabel08211700192D 40 41 0 0 1 0 0 0 0 0999 V2000 12.9670 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1010 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1010 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9670 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8331 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.9641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -1.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8331 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6991 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -3.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5651 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 19 34 1 0 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 22 1 6 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 23 1 6 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 1 0 0 0 27 33 1 6 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 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	306.98
ALogP	1.0947
MLogP	2.34
XLogP	3.702
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	63.33
RO5 Violation	0