NPASS drugs

Drug Information

Drug ID:	NPD7767
Drug Name:	Telmisartan
Molecular Formula:	C33H30N4O2
Canonical SMILES:	CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1C)cccc2
Standard InCHI:	InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
Standard InCHIKey:	RMMXLENWKUUMAY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7767

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	388
0.1-0.2	2205
0.2-0.3	9738
0.3-0.4	12001
0.4-0.5	3965
0.5-0.6	1832
0.6-0.7	739
0.7-0.8	22
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	0.7841	NPC116622
Intermediate Similarity	0.7535	NPC474916
Intermediate Similarity	0.7534	NPC31700
Intermediate Similarity	0.7333	NPC243058
Intermediate Similarity	0.7264	NPC476341
Intermediate Similarity	0.7243	NPC107836
Intermediate Similarity	0.7235	NPC195314
Intermediate Similarity	0.723	NPC90415
Intermediate Similarity	0.7217	NPC203635
Intermediate Similarity	0.7188	NPC243850
Intermediate Similarity	0.7185	NPC263937
Intermediate Similarity	0.7185	NPC94428
Intermediate Similarity	0.7162	NPC57398
Intermediate Similarity	0.7143	NPC219848
Intermediate Similarity	0.7109	NPC256268
Intermediate Similarity	0.7089	NPC472844
Intermediate Similarity	0.7087	NPC62995
Intermediate Similarity	0.7074	NPC282247
Intermediate Similarity	0.7064	NPC313884
Intermediate Similarity	0.7064	NPC98371
Intermediate Similarity	0.7029	NPC132329
Intermediate Similarity	0.7012	NPC63109
Remote Similarity	0.6984	NPC74619
Remote Similarity	0.6939	NPC295452
Remote Similarity	0.6939	NPC171393
Remote Similarity	0.6926	NPC472207
Remote Similarity	0.692	NPC245756
Remote Similarity	0.691	NPC267811
Remote Similarity	0.6891	NPC2497
Remote Similarity	0.6889	NPC471944
Remote Similarity	0.6878	NPC229893
Remote Similarity	0.6872	NPC314648
Remote Similarity	0.6861	NPC141454
Remote Similarity	0.6857	NPC471583
Remote Similarity	0.6857	NPC471782
Remote Similarity	0.6856	NPC116555
Remote Similarity	0.6826	NPC284102
Remote Similarity	0.6816	NPC278540
Remote Similarity	0.681	NPC294620
Remote Similarity	0.6793	NPC474896
Remote Similarity	0.677	NPC1203
Remote Similarity	0.6769	NPC313345
Remote Similarity	0.6769	NPC313796
Remote Similarity	0.6769	NPC315638
Remote Similarity	0.6769	NPC314855
Remote Similarity	0.6765	NPC469312
Remote Similarity	0.6765	NPC31097
Remote Similarity	0.6765	NPC41318
Remote Similarity	0.6756	NPC102008
Remote Similarity	0.6751	NPC272174
Remote Similarity	0.6747	NPC160898
Remote Similarity	0.6742	NPC83111
Remote Similarity	0.6739	NPC315545
Remote Similarity	0.6739	NPC314297
Remote Similarity	0.6738	NPC471603
Remote Similarity	0.6736	NPC130570
Remote Similarity	0.6729	NPC317054
Remote Similarity	0.6727	NPC254762
Remote Similarity	0.6726	NPC473178
Remote Similarity	0.6722	NPC476491
Remote Similarity	0.6722	NPC187145
Remote Similarity	0.6717	NPC279589
Remote Similarity	0.6696	NPC181502
Remote Similarity	0.6696	NPC85066
Remote Similarity	0.6695	NPC82370
Remote Similarity	0.6694	NPC156003
Remote Similarity	0.6693	NPC472846
Remote Similarity	0.6692	NPC45048
Remote Similarity	0.6682	NPC160381
Remote Similarity	0.6681	NPC165599
Remote Similarity	0.668	NPC311451
Remote Similarity	0.6667	NPC153980
Remote Similarity	0.6667	NPC54537
Remote Similarity	0.6667	NPC472842
Remote Similarity	0.6667	NPC6865
Remote Similarity	0.6667	NPC285923
Remote Similarity	0.6667	NPC477065
Remote Similarity	0.6667	NPC77101
Remote Similarity	0.6653	NPC322064
Remote Similarity	0.6652	NPC314834
Remote Similarity	0.664	NPC285343
Remote Similarity	0.6639	NPC48317
Remote Similarity	0.6639	NPC476818
Remote Similarity	0.6638	NPC250448
Remote Similarity	0.6626	NPC33949
Remote Similarity	0.6624	NPC27041
Remote Similarity	0.6624	NPC72956
Remote Similarity	0.6623	NPC471191
Remote Similarity	0.662	NPC56618
Remote Similarity	0.662	NPC471743
Remote Similarity	0.6612	NPC473186
Remote Similarity	0.6608	NPC473747
Remote Similarity	0.6584	NPC183426
Remote Similarity	0.6577	NPC278434
Remote Similarity	0.6575	NPC477891
Remote Similarity	0.6574	NPC469938
Remote Similarity	0.6573	NPC28945
Remote Similarity	0.6567	NPC71238
Remote Similarity	0.6559	NPC39370
Remote Similarity	0.6556	NPC220851
Remote Similarity	0.6553	NPC9894
Remote Similarity	0.655	NPC472843
Remote Similarity	0.6547	NPC183805
Remote Similarity	0.6547	NPC321708
Remote Similarity	0.6545	NPC267078
Remote Similarity	0.6545	NPC935
Remote Similarity	0.6545	NPC470205
Remote Similarity	0.6544	NPC84347
Remote Similarity	0.654	NPC322644
Remote Similarity	0.6538	NPC200743
Remote Similarity	0.6537	NPC295548
Remote Similarity	0.6535	NPC131887
Remote Similarity	0.6532	NPC135601
Remote Similarity	0.6532	NPC141612
Remote Similarity	0.6532	NPC17273
Remote Similarity	0.6531	NPC69843
Remote Similarity	0.6528	NPC208060
Remote Similarity	0.6527	NPC473310
Remote Similarity	0.6525	NPC471194
Remote Similarity	0.6525	NPC244856
Remote Similarity	0.6525	NPC471193
Remote Similarity	0.6524	NPC244741
Remote Similarity	0.6524	NPC471155
Remote Similarity	0.6522	NPC469734
Remote Similarity	0.6518	NPC313293
Remote Similarity	0.6518	NPC474357
Remote Similarity	0.6518	NPC220852
Remote Similarity	0.6516	NPC21429
Remote Similarity	0.6513	NPC147983
Remote Similarity	0.6513	NPC177996
Remote Similarity	0.6513	NPC471192
Remote Similarity	0.6509	NPC473376
Remote Similarity	0.6507	NPC81535
Remote Similarity	0.6507	NPC477633
Remote Similarity	0.65	NPC113626
Remote Similarity	0.6496	NPC270241
Remote Similarity	0.6496	NPC266249
Remote Similarity	0.6491	NPC227582
Remote Similarity	0.6486	NPC282103
Remote Similarity	0.6485	NPC246658
Remote Similarity	0.6485	NPC312645
Remote Similarity	0.6483	NPC54981
Remote Similarity	0.6483	NPC250129
Remote Similarity	0.6481	NPC225400
Remote Similarity	0.6478	NPC475151
Remote Similarity	0.6478	NPC252338
Remote Similarity	0.6478	NPC207686
Remote Similarity	0.6475	NPC132631
Remote Similarity	0.6475	NPC103687
Remote Similarity	0.6471	NPC470317
Remote Similarity	0.6471	NPC478157
Remote Similarity	0.6471	NPC477979
Remote Similarity	0.6471	NPC159125
Remote Similarity	0.6468	NPC39092
Remote Similarity	0.6463	NPC212213
Remote Similarity	0.6463	NPC67288
Remote Similarity	0.6461	NPC51388
Remote Similarity	0.6459	NPC471536
Remote Similarity	0.6456	NPC118940
Remote Similarity	0.6453	NPC472538
Remote Similarity	0.6453	NPC470786
Remote Similarity	0.6447	NPC245916
Remote Similarity	0.6447	NPC470787
Remote Similarity	0.6447	NPC472116
Remote Similarity	0.6447	NPC472540
Remote Similarity	0.6447	NPC472539
Remote Similarity	0.6444	NPC36405
Remote Similarity	0.6441	NPC124086
Remote Similarity	0.6441	NPC475165
Remote Similarity	0.6441	NPC123839
Remote Similarity	0.6441	NPC472119
Remote Similarity	0.6437	NPC470323
Remote Similarity	0.6434	NPC131273
Remote Similarity	0.6434	NPC473441
Remote Similarity	0.6431	NPC218388
Remote Similarity	0.6429	NPC236424
Remote Similarity	0.6429	NPC472323
Remote Similarity	0.6429	NPC317752
Remote Similarity	0.6429	NPC473177
Remote Similarity	0.6429	NPC89508
Remote Similarity	0.6429	NPC306644
Remote Similarity	0.6426	NPC39679
Remote Similarity	0.6426	NPC470280
Remote Similarity	0.6426	NPC158055
Remote Similarity	0.6425	NPC144114
Remote Similarity	0.6422	NPC303225
Remote Similarity	0.6422	NPC328318
Remote Similarity	0.6422	NPC328596
Remote Similarity	0.6419	NPC472542
Remote Similarity	0.6419	NPC472541
Remote Similarity	0.6417	NPC293151
Remote Similarity	0.6417	NPC472285
Remote Similarity	0.6414	NPC242923
Remote Similarity	0.6414	NPC473565
Remote Similarity	0.6413	NPC473189
Remote Similarity	0.641	NPC238457
Remote Similarity	0.6409	NPC213468
Remote Similarity	0.6408	NPC227908
Remote Similarity	0.6406	NPC476686
Remote Similarity	0.6406	NPC476688

Drug Structure

NPD7767 OpenBabel08211712032D 40 45 0 0 0 0 0 0 0 0999 V2000 -1.3030 7.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 6.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 5.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 4.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 3.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 4.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 4.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 4.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 4.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 4.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 5.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 21 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 30 1 0 0 0 0 10 25 2 0 0 0 0 11 26 2 0 0 0 0 12 27 2 0 0 0 0 13 28 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 31 1 0 0 0 0 23 25 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 36 1 0 0 0 0 29 31 2 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 30 37 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000766
DrugBank	DB00966
ChEMBL	CHEMBL1017
IUPHAR/BPS	592
PharmaGKB	PA451605
KEGG Drug	D00627
PubChem CID	65999
ChEBI	9434
CAS Number	144701-48-4

Drug Properties

Molecular Weight	514.24
ALogP	0.0178
MLogP	4.43
XLogP	9.765
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	72.94
RO5 Violation	1