NPASS drugs

Drug Information

Drug ID:	NPD7821
Drug Name:
Molecular Formula:	C33H45N3O8S
Canonical SMILES:	CCOc1ccc2c(c1)C1(CCC(CC1)OCCN1CCOCC1)C(=O)N2S(=O)(=O)c1ccc(cc1OC)C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)
Standard InCHIKey:	QKXJWFOKVQWEDZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7821

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	293
0.1-0.2	1366
0.2-0.3	5251
0.3-0.4	7497
0.4-0.5	10109
0.5-0.6	5715
0.6-0.7	657
0.7-0.8	2
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	0.7021	NPC473458
Intermediate Similarity	0.7005	NPC473004
Remote Similarity	0.6996	NPC473460
Remote Similarity	0.6964	NPC14339
Remote Similarity	0.6957	NPC234772
Remote Similarity	0.694	NPC288110
Remote Similarity	0.6937	NPC138830
Remote Similarity	0.6916	NPC477160
Remote Similarity	0.6903	NPC478075
Remote Similarity	0.69	NPC10732
Remote Similarity	0.6898	NPC21425
Remote Similarity	0.6878	NPC471513
Remote Similarity	0.6875	NPC474077
Remote Similarity	0.6875	NPC311357
Remote Similarity	0.687	NPC473006
Remote Similarity	0.6864	NPC230313
Remote Similarity	0.6849	NPC204970
Remote Similarity	0.6846	NPC160113
Remote Similarity	0.6846	NPC476220
Remote Similarity	0.6842	NPC471561
Remote Similarity	0.6818	NPC203972
Remote Similarity	0.6807	NPC248903
Remote Similarity	0.6806	NPC473007
Remote Similarity	0.6803	NPC475816
Remote Similarity	0.68	NPC473005
Remote Similarity	0.6786	NPC127178
Remote Similarity	0.678	NPC148124
Remote Similarity	0.677	NPC207971
Remote Similarity	0.6765	NPC26928
Remote Similarity	0.6763	NPC475720
Remote Similarity	0.6763	NPC474192
Remote Similarity	0.6762	NPC469915
Remote Similarity	0.6758	NPC473008
Remote Similarity	0.675	NPC477397
Remote Similarity	0.6737	NPC46259
Remote Similarity	0.6737	NPC99724
Remote Similarity	0.6735	NPC476258
Remote Similarity	0.6735	NPC304837
Remote Similarity	0.6712	NPC243626
Remote Similarity	0.6699	NPC70172
Remote Similarity	0.6697	NPC262725
Remote Similarity	0.6696	NPC100863
Remote Similarity	0.6695	NPC10653
Remote Similarity	0.6695	NPC318525
Remote Similarity	0.6682	NPC473569
Remote Similarity	0.6681	NPC471489
Remote Similarity	0.6681	NPC159815
Remote Similarity	0.6667	NPC268077
Remote Similarity	0.6667	NPC5374
Remote Similarity	0.6667	NPC473422
Remote Similarity	0.6653	NPC222046
Remote Similarity	0.6653	NPC37957
Remote Similarity	0.6639	NPC251071
Remote Similarity	0.6638	NPC477161
Remote Similarity	0.6638	NPC313327
Remote Similarity	0.6638	NPC195787
Remote Similarity	0.6638	NPC246140
Remote Similarity	0.6637	NPC67904
Remote Similarity	0.6636	NPC129624
Remote Similarity	0.6626	NPC301501
Remote Similarity	0.6622	NPC71124
Remote Similarity	0.6613	NPC477395
Remote Similarity	0.6613	NPC469451
Remote Similarity	0.6609	NPC470482
Remote Similarity	0.6609	NPC470481
Remote Similarity	0.6609	NPC472098
Remote Similarity	0.6609	NPC127996
Remote Similarity	0.6606	NPC174629
Remote Similarity	0.66	NPC120239
Remote Similarity	0.6599	NPC469450
Remote Similarity	0.6595	NPC476651
Remote Similarity	0.6594	NPC470484
Remote Similarity	0.6583	NPC19175
Remote Similarity	0.6583	NPC473449
Remote Similarity	0.658	NPC100573
Remote Similarity	0.658	NPC205926
Remote Similarity	0.658	NPC207873
Remote Similarity	0.657	NPC311906
Remote Similarity	0.657	NPC74216
Remote Similarity	0.6569	NPC71539
Remote Similarity	0.6569	NPC250960
Remote Similarity	0.6565	NPC472111
Remote Similarity	0.6561	NPC477186
Remote Similarity	0.6561	NPC133609
Remote Similarity	0.656	NPC329932
Remote Similarity	0.6557	NPC139373
Remote Similarity	0.6556	NPC266994
Remote Similarity	0.6555	NPC476069
Remote Similarity	0.6549	NPC17677
Remote Similarity	0.6546	NPC469452
Remote Similarity	0.6545	NPC291173
Remote Similarity	0.6545	NPC154922
Remote Similarity	0.6544	NPC39822
Remote Similarity	0.6543	NPC223242
Remote Similarity	0.654	NPC254700
Remote Similarity	0.654	NPC96321
Remote Similarity	0.654	NPC77777
Remote Similarity	0.6537	NPC198160
Remote Similarity	0.6535	NPC189079
Remote Similarity	0.6531	NPC329631
Remote Similarity	0.6529	NPC470480
Remote Similarity	0.6524	NPC471304
Remote Similarity	0.6524	NPC230942
Remote Similarity	0.6524	NPC315498
Remote Similarity	0.6518	NPC470485
Remote Similarity	0.6518	NPC254957
Remote Similarity	0.6514	NPC270301
Remote Similarity	0.6513	NPC153923
Remote Similarity	0.6507	NPC52801
Remote Similarity	0.6498	NPC195636
Remote Similarity	0.6496	NPC471532
Remote Similarity	0.6496	NPC82541
Remote Similarity	0.6494	NPC477393
Remote Similarity	0.6492	NPC474183
Remote Similarity	0.6489	NPC198401
Remote Similarity	0.6488	NPC476436
Remote Similarity	0.6486	NPC217294
Remote Similarity	0.6485	NPC472099
Remote Similarity	0.648	NPC469722
Remote Similarity	0.648	NPC113455
Remote Similarity	0.6478	NPC41216
Remote Similarity	0.6476	NPC477527
Remote Similarity	0.6468	NPC116178
Remote Similarity	0.6458	NPC128476
Remote Similarity	0.6452	NPC184680
Remote Similarity	0.6452	NPC131977
Remote Similarity	0.6446	NPC477394
Remote Similarity	0.6446	NPC231924
Remote Similarity	0.6445	NPC191863
Remote Similarity	0.6445	NPC133470
Remote Similarity	0.6445	NPC289776
Remote Similarity	0.6445	NPC329982
Remote Similarity	0.6444	NPC475609
Remote Similarity	0.6443	NPC477396
Remote Similarity	0.6441	NPC329731
Remote Similarity	0.6441	NPC321166
Remote Similarity	0.6441	NPC217903
Remote Similarity	0.6438	NPC90185
Remote Similarity	0.6435	NPC164608
Remote Similarity	0.6432	NPC161804
Remote Similarity	0.6429	NPC473407
Remote Similarity	0.6429	NPC470483
Remote Similarity	0.6429	NPC473378
Remote Similarity	0.6426	NPC470785
Remote Similarity	0.6426	NPC470784
Remote Similarity	0.6425	NPC315542
Remote Similarity	0.6425	NPC138083
Remote Similarity	0.6423	NPC476429
Remote Similarity	0.6422	NPC146370
Remote Similarity	0.6419	NPC85482
Remote Similarity	0.641	NPC469589
Remote Similarity	0.6406	NPC473432
Remote Similarity	0.6404	NPC23080
Remote Similarity	0.6404	NPC193906
Remote Similarity	0.6404	NPC112937
Remote Similarity	0.6402	NPC33507
Remote Similarity	0.6398	NPC264176
Remote Similarity	0.6398	NPC93653
Remote Similarity	0.6397	NPC473105
Remote Similarity	0.6395	NPC53344
Remote Similarity	0.6395	NPC308943
Remote Similarity	0.6395	NPC193238
Remote Similarity	0.6393	NPC32064
Remote Similarity	0.6393	NPC157931
Remote Similarity	0.6393	NPC166169
Remote Similarity	0.6387	NPC471531
Remote Similarity	0.6387	NPC469928
Remote Similarity	0.6384	NPC5630
Remote Similarity	0.6384	NPC474059
Remote Similarity	0.6384	NPC174122
Remote Similarity	0.6384	NPC163961
Remote Similarity	0.6384	NPC283207
Remote Similarity	0.6384	NPC473305
Remote Similarity	0.6384	NPC64140
Remote Similarity	0.6383	NPC269449
Remote Similarity	0.638	NPC294951
Remote Similarity	0.6379	NPC329708
Remote Similarity	0.6379	NPC122886
Remote Similarity	0.6379	NPC264166
Remote Similarity	0.6379	NPC274291
Remote Similarity	0.6379	NPC165349
Remote Similarity	0.6379	NPC47059
Remote Similarity	0.6379	NPC118832
Remote Similarity	0.6379	NPC87714
Remote Similarity	0.6371	NPC74562
Remote Similarity	0.6371	NPC316181
Remote Similarity	0.6371	NPC30749
Remote Similarity	0.6371	NPC151781
Remote Similarity	0.6368	NPC4910
Remote Similarity	0.6367	NPC67401
Remote Similarity	0.6364	NPC1464
Remote Similarity	0.636	NPC144314
Remote Similarity	0.636	NPC126556
Remote Similarity	0.6359	NPC279871
Remote Similarity	0.6356	NPC477526
Remote Similarity	0.6356	NPC28510
Remote Similarity	0.6351	NPC301163
Remote Similarity	0.6348	NPC242728
Remote Similarity	0.6345	NPC55470
Remote Similarity	0.6345	NPC316297

Drug Structure

NPD7821 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 -2.6583 4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 3.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 -0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 -2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4110 -2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7065 -1.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6885 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3246 -2.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6201 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8794 -1.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 -1.6756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0741 2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6020 -2.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4291 -1.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 41 1 0 0 0 0 6 43 1 0 0 0 0 7 10 2 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 42 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 44 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 41 1 0 0 0 0 29 45 1 0 0 0 0 30 34 2 3 0 0 0 30 37 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 31 38 2 0 0 0 0 32 34 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 39 45 2 0 0 0 0 40 45 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000974; DNC001370; DNC001369
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9810773
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.29
ALogP	-1.058
MLogP	3.77
XLogP	3.148
HDA	9
HBD	1
Rotatable Bonds	17
TPSA	135.58
RO5 Violation	1