NPASS drugs

Drug Information

Drug ID:	NPD6759
Drug Name:	Taprenepag Isopropyl
Molecular Formula:	C27H28N4O5S
Canonical SMILES:	CC(OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1)C
Standard InCHI:	InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3
Standard InCHIKey:	NVPXUFQLKWKBHK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6759

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	358
0.1-0.2	3101
0.2-0.3	9876
0.3-0.4	6124
0.4-0.5	8897
0.5-0.6	2042
0.6-0.7	486
0.7-0.8	6
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	0.7362	NPC180504
Intermediate Similarity	0.7123	NPC194967
Intermediate Similarity	0.7064	NPC195268
Intermediate Similarity	0.7064	NPC133140
Intermediate Similarity	0.7027	NPC287437
Intermediate Similarity	0.7018	NPC290689
Remote Similarity	0.6987	NPC208284
Remote Similarity	0.696	NPC313189
Remote Similarity	0.6951	NPC4071
Remote Similarity	0.6951	NPC476578
Remote Similarity	0.6951	NPC476582
Remote Similarity	0.6926	NPC476287
Remote Similarity	0.692	NPC477019
Remote Similarity	0.692	NPC234197
Remote Similarity	0.6916	NPC323345
Remote Similarity	0.6916	NPC470164
Remote Similarity	0.6895	NPC134079
Remote Similarity	0.6883	NPC202768
Remote Similarity	0.6883	NPC53069
Remote Similarity	0.6883	NPC296482
Remote Similarity	0.6872	NPC16452
Remote Similarity	0.6872	NPC36229
Remote Similarity	0.6872	NPC476581
Remote Similarity	0.6856	NPC82548
Remote Similarity	0.6828	NPC475774
Remote Similarity	0.6812	NPC135549
Remote Similarity	0.6798	NPC285558
Remote Similarity	0.677	NPC176538
Remote Similarity	0.6742	NPC76748
Remote Similarity	0.6742	NPC471593
Remote Similarity	0.674	NPC31930
Remote Similarity	0.6738	NPC171409
Remote Similarity	0.6738	NPC96405
Remote Similarity	0.6738	NPC251160
Remote Similarity	0.6729	NPC312872
Remote Similarity	0.6726	NPC307963
Remote Similarity	0.6725	NPC165349
Remote Similarity	0.6725	NPC47059
Remote Similarity	0.6725	NPC264166
Remote Similarity	0.6725	NPC274291
Remote Similarity	0.6725	NPC118832
Remote Similarity	0.6725	NPC329708
Remote Similarity	0.6724	NPC188420
Remote Similarity	0.6712	NPC92111
Remote Similarity	0.6711	NPC267928
Remote Similarity	0.6709	NPC271215
Remote Similarity	0.6709	NPC266931
Remote Similarity	0.6709	NPC149471
Remote Similarity	0.6697	NPC296527
Remote Similarity	0.6693	NPC161801
Remote Similarity	0.6682	NPC168486
Remote Similarity	0.6682	NPC204385
Remote Similarity	0.6682	NPC222592
Remote Similarity	0.6667	NPC112206
Remote Similarity	0.6667	NPC472098
Remote Similarity	0.6667	NPC197141
Remote Similarity	0.6667	NPC202605
Remote Similarity	0.6651	NPC206201
Remote Similarity	0.6638	NPC74562
Remote Similarity	0.6638	NPC236668
Remote Similarity	0.6638	NPC316181
Remote Similarity	0.6638	NPC476465
Remote Similarity	0.6638	NPC151781
Remote Similarity	0.6638	NPC287208
Remote Similarity	0.6612	NPC469554
Remote Similarity	0.661	NPC146976
Remote Similarity	0.661	NPC235076
Remote Similarity	0.6609	NPC174672
Remote Similarity	0.6609	NPC174758
Remote Similarity	0.6609	NPC476138
Remote Similarity	0.6609	NPC245816
Remote Similarity	0.6598	NPC322482
Remote Similarity	0.6597	NPC100079
Remote Similarity	0.6597	NPC314270
Remote Similarity	0.6597	NPC23614
Remote Similarity	0.6596	NPC26679
Remote Similarity	0.6595	NPC193238
Remote Similarity	0.6593	NPC251090
Remote Similarity	0.6591	NPC284559
Remote Similarity	0.6588	NPC177404
Remote Similarity	0.6581	NPC167860
Remote Similarity	0.6581	NPC123976
Remote Similarity	0.6577	NPC74382
Remote Similarity	0.6577	NPC206251
Remote Similarity	0.6571	NPC476999
Remote Similarity	0.656	NPC99891
Remote Similarity	0.6559	NPC24802
Remote Similarity	0.6556	NPC216612
Remote Similarity	0.6552	NPC472111
Remote Similarity	0.655	NPC121772
Remote Similarity	0.655	NPC19872
Remote Similarity	0.6542	NPC174049
Remote Similarity	0.6542	NPC128115
Remote Similarity	0.6535	NPC168911
Remote Similarity	0.6529	NPC65277
Remote Similarity	0.6527	NPC96321
Remote Similarity	0.6527	NPC204446
Remote Similarity	0.6527	NPC473822
Remote Similarity	0.6524	NPC26850
Remote Similarity	0.6522	NPC232727
Remote Similarity	0.6518	NPC141053
Remote Similarity	0.6515	NPC60621
Remote Similarity	0.6513	NPC170114
Remote Similarity	0.6513	NPC288349
Remote Similarity	0.6512	NPC476518
Remote Similarity	0.6511	NPC471304
Remote Similarity	0.6511	NPC470020
Remote Similarity	0.65	NPC193267
Remote Similarity	0.65	NPC213530
Remote Similarity	0.65	NPC46451
Remote Similarity	0.6498	NPC162530
Remote Similarity	0.6485	NPC473513
Remote Similarity	0.6482	NPC472434
Remote Similarity	0.6481	NPC121658
Remote Similarity	0.6481	NPC14651
Remote Similarity	0.6478	NPC101543
Remote Similarity	0.6478	NPC315957
Remote Similarity	0.6478	NPC471004
Remote Similarity	0.6478	NPC329793
Remote Similarity	0.6473	NPC326930
Remote Similarity	0.6473	NPC475301
Remote Similarity	0.6473	NPC224327
Remote Similarity	0.6473	NPC472099
Remote Similarity	0.6473	NPC472435
Remote Similarity	0.6471	NPC470549
Remote Similarity	0.6468	NPC185782
Remote Similarity	0.6466	NPC295228
Remote Similarity	0.6463	NPC127085
Remote Similarity	0.6456	NPC94157
Remote Similarity	0.6452	NPC96584
Remote Similarity	0.6452	NPC255800
Remote Similarity	0.645	NPC328928
Remote Similarity	0.6449	NPC186351
Remote Similarity	0.6448	NPC13603
Remote Similarity	0.6447	NPC472193
Remote Similarity	0.6444	NPC274982
Remote Similarity	0.6441	NPC5145
Remote Similarity	0.6438	NPC475070
Remote Similarity	0.6437	NPC201508
Remote Similarity	0.6432	NPC79293
Remote Similarity	0.6432	NPC329541
Remote Similarity	0.6432	NPC17565
Remote Similarity	0.6432	NPC279401
Remote Similarity	0.6423	NPC314954
Remote Similarity	0.642	NPC118121
Remote Similarity	0.6411	NPC474192
Remote Similarity	0.6411	NPC475720
Remote Similarity	0.6409	NPC85879
Remote Similarity	0.6409	NPC53255
Remote Similarity	0.6408	NPC153467
Remote Similarity	0.6405	NPC54066
Remote Similarity	0.6398	NPC472436
Remote Similarity	0.6395	NPC223427
Remote Similarity	0.6395	NPC162484
Remote Similarity	0.6391	NPC239954
Remote Similarity	0.639	NPC173080
Remote Similarity	0.6386	NPC22481
Remote Similarity	0.6386	NPC323752
Remote Similarity	0.6383	NPC88008
Remote Similarity	0.6382	NPC110151
Remote Similarity	0.6381	NPC26872
Remote Similarity	0.6381	NPC26543
Remote Similarity	0.6379	NPC470586
Remote Similarity	0.6376	NPC111624
Remote Similarity	0.6375	NPC472061
Remote Similarity	0.6375	NPC476995
Remote Similarity	0.6374	NPC473833
Remote Similarity	0.6364	NPC152620
Remote Similarity	0.636	NPC475190
Remote Similarity	0.636	NPC253675
Remote Similarity	0.636	NPC198673
Remote Similarity	0.6356	NPC477111
Remote Similarity	0.6352	NPC210434
Remote Similarity	0.6352	NPC122463
Remote Similarity	0.6351	NPC470474
Remote Similarity	0.6351	NPC219963
Remote Similarity	0.6348	NPC156704
Remote Similarity	0.6341	NPC470018
Remote Similarity	0.6339	NPC20249
Remote Similarity	0.6337	NPC477533
Remote Similarity	0.6337	NPC132642
Remote Similarity	0.6336	NPC329747
Remote Similarity	0.6335	NPC108342
Remote Similarity	0.6331	NPC24019
Remote Similarity	0.6331	NPC278525
Remote Similarity	0.6329	NPC469589
Remote Similarity	0.6328	NPC475533
Remote Similarity	0.6326	NPC118511
Remote Similarity	0.6326	NPC471978
Remote Similarity	0.6323	NPC176127
Remote Similarity	0.6322	NPC473041
Remote Similarity	0.632	NPC72211
Remote Similarity	0.6318	NPC316981
Remote Similarity	0.6316	NPC471979
Remote Similarity	0.6316	NPC74575
Remote Similarity	0.6316	NPC99666
Remote Similarity	0.6311	NPC310118
Remote Similarity	0.6311	NPC280799
Remote Similarity	0.631	NPC189903
Remote Similarity	0.631	NPC182907

Drug Structure

NPD6759 OpenBabel08211710072D 37 40 0 0 0 0 0 0 0 0999 V2000 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 -0.8364 -5.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 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 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 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 -1.7024 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 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 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -4.4347 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 -0.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 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 4.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 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 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 7 25 2 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 28 2 0 0 0 0 14 29 2 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 24 31 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 29 31 1 0 0 0 0 30 37 1 0 0 0 0 33 37 2 0 0 0 0 34 37 2 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	520.18
ALogP	-1.2949
MLogP	3.33
XLogP	4.538
HDA	8
HBD	0
Rotatable Bonds	14
TPSA	111.48
RO5 Violation	1