NPASS drugs

Drug Information

Drug ID:	NPD7816
Drug Name:
Molecular Formula:	C33H44N4O4S
Canonical SMILES:	CO[C@@H](C(=N[C@H]([C@@H](CN[C@H]1CC2(CCC2)Oc2c1cc(cn2)CC(C)(C)C)O)Cc1cccc(c1)c1nccs1)O)C
Standard InCHI:	InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
Standard InCHIKey:	IUSARDYWEPUTPN-OZBXUNDUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7816

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	391
0.1-0.2	2126
0.2-0.3	10258
0.3-0.4	9067
0.4-0.5	6297
0.5-0.6	2157
0.6-0.7	593
0.7-0.8	1
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	0.7384	NPC153467
Remote Similarity	0.6862	NPC288349
Remote Similarity	0.6798	NPC289786
Remote Similarity	0.6787	NPC180504
Remote Similarity	0.676	NPC24802
Remote Similarity	0.6757	NPC249662
Remote Similarity	0.6736	NPC469594
Remote Similarity	0.6721	NPC110151
Remote Similarity	0.6708	NPC471080
Remote Similarity	0.6708	NPC469592
Remote Similarity	0.6708	NPC266931
Remote Similarity	0.6682	NPC168486
Remote Similarity	0.6682	NPC222592
Remote Similarity	0.6681	NPC469589
Remote Similarity	0.6667	NPC315411
Remote Similarity	0.6667	NPC251090
Remote Similarity	0.6653	NPC290689
Remote Similarity	0.6653	NPC285558
Remote Similarity	0.6652	NPC279401
Remote Similarity	0.6652	NPC79293
Remote Similarity	0.6652	NPC470474
Remote Similarity	0.6652	NPC307963
Remote Similarity	0.6641	NPC75179
Remote Similarity	0.6639	NPC475910
Remote Similarity	0.6628	NPC471891
Remote Similarity	0.6595	NPC473053
Remote Similarity	0.6592	NPC314056
Remote Similarity	0.6586	NPC476492
Remote Similarity	0.6583	NPC5145
Remote Similarity	0.6582	NPC165349
Remote Similarity	0.6582	NPC274291
Remote Similarity	0.6582	NPC118832
Remote Similarity	0.6582	NPC47059
Remote Similarity	0.6582	NPC264166
Remote Similarity	0.6582	NPC329708
Remote Similarity	0.6571	NPC193267
Remote Similarity	0.6571	NPC213530
Remote Similarity	0.6568	NPC313966
Remote Similarity	0.6568	NPC314254
Remote Similarity	0.6562	NPC81175
Remote Similarity	0.656	NPC314954
Remote Similarity	0.6559	NPC315061
Remote Similarity	0.6556	NPC208284
Remote Similarity	0.6555	NPC476106
Remote Similarity	0.6553	NPC19872
Remote Similarity	0.6548	NPC469554
Remote Similarity	0.6544	NPC478012
Remote Similarity	0.6544	NPC478011
Remote Similarity	0.654	NPC475774
Remote Similarity	0.6537	NPC133140
Remote Similarity	0.6537	NPC195268
Remote Similarity	0.6525	NPC232727
Remote Similarity	0.6522	NPC76748
Remote Similarity	0.6522	NPC96584
Remote Similarity	0.6522	NPC255800
Remote Similarity	0.652	NPC314176
Remote Similarity	0.6519	NPC478013
Remote Similarity	0.6518	NPC310118
Remote Similarity	0.6516	NPC170114
Remote Similarity	0.6515	NPC123976
Remote Similarity	0.6515	NPC167860
Remote Similarity	0.6513	NPC470500
Remote Similarity	0.6513	NPC257511
Remote Similarity	0.6511	NPC32200
Remote Similarity	0.6508	NPC201508
Remote Similarity	0.6498	NPC99891
Remote Similarity	0.6494	NPC92111
Remote Similarity	0.6491	NPC62510
Remote Similarity	0.649	NPC79386
Remote Similarity	0.6486	NPC472434
Remote Similarity	0.6485	NPC472111
Remote Similarity	0.6483	NPC176538
Remote Similarity	0.6482	NPC101543
Remote Similarity	0.6478	NPC296527
Remote Similarity	0.6476	NPC163055
Remote Similarity	0.6475	NPC470549
Remote Similarity	0.6471	NPC295228
Remote Similarity	0.6471	NPC245816
Remote Similarity	0.6471	NPC476138
Remote Similarity	0.6461	NPC202605
Remote Similarity	0.6461	NPC112206
Remote Similarity	0.6461	NPC26679
Remote Similarity	0.6461	NPC316981
Remote Similarity	0.6455	NPC471178
Remote Similarity	0.6454	NPC6215
Remote Similarity	0.6449	NPC477110
Remote Similarity	0.6446	NPC11464
Remote Similarity	0.6435	NPC206251
Remote Similarity	0.6435	NPC74382
Remote Similarity	0.6434	NPC476287
Remote Similarity	0.6432	NPC314957
Remote Similarity	0.6429	NPC193761
Remote Similarity	0.6426	NPC267928
Remote Similarity	0.6423	NPC284141
Remote Similarity	0.6423	NPC180668
Remote Similarity	0.6423	NPC148896
Remote Similarity	0.6423	NPC471013
Remote Similarity	0.6414	NPC24370
Remote Similarity	0.6414	NPC319232
Remote Similarity	0.6414	NPC121772
Remote Similarity	0.6411	NPC132642
Remote Similarity	0.6409	NPC39092
Remote Similarity	0.6409	NPC97367
Remote Similarity	0.6404	NPC472444
Remote Similarity	0.6402	NPC143325
Remote Similarity	0.6398	NPC475533
Remote Similarity	0.6397	NPC314270
Remote Similarity	0.6397	NPC473822
Remote Similarity	0.6394	NPC75609
Remote Similarity	0.6394	NPC140284
Remote Similarity	0.6393	NPC251160
Remote Similarity	0.6393	NPC292517
Remote Similarity	0.6392	NPC323752
Remote Similarity	0.639	NPC323927
Remote Similarity	0.6388	NPC10904
Remote Similarity	0.6386	NPC471506
Remote Similarity	0.6382	NPC8022
Remote Similarity	0.6382	NPC470799
Remote Similarity	0.6379	NPC134079
Remote Similarity	0.6378	NPC476451
Remote Similarity	0.6376	NPC284678
Remote Similarity	0.6375	NPC36229
Remote Similarity	0.6375	NPC476581
Remote Similarity	0.6375	NPC16452
Remote Similarity	0.6374	NPC475315
Remote Similarity	0.6374	NPC324619
Remote Similarity	0.6372	NPC248454
Remote Similarity	0.6372	NPC211997
Remote Similarity	0.6371	NPC476582
Remote Similarity	0.6371	NPC4071
Remote Similarity	0.6371	NPC476578
Remote Similarity	0.6364	NPC71079
Remote Similarity	0.6364	NPC471177
Remote Similarity	0.6364	NPC124542
Remote Similarity	0.6364	NPC59779
Remote Similarity	0.636	NPC122463
Remote Similarity	0.636	NPC475085
Remote Similarity	0.636	NPC475112
Remote Similarity	0.636	NPC291535
Remote Similarity	0.6356	NPC477908
Remote Similarity	0.6356	NPC206343
Remote Similarity	0.6353	NPC472435
Remote Similarity	0.6345	NPC477019
Remote Similarity	0.6345	NPC329793
Remote Similarity	0.6345	NPC315957
Remote Similarity	0.6345	NPC329747
Remote Similarity	0.6343	NPC472436
Remote Similarity	0.634	NPC133366
Remote Similarity	0.6337	NPC185782
Remote Similarity	0.6335	NPC474217
Remote Similarity	0.6335	NPC469813
Remote Similarity	0.6335	NPC476446
Remote Similarity	0.6335	NPC197881
Remote Similarity	0.6335	NPC78375
Remote Similarity	0.6333	NPC328928
Remote Similarity	0.6333	NPC75498
Remote Similarity	0.6332	NPC48938
Remote Similarity	0.6329	NPC265576
Remote Similarity	0.6329	NPC72211
Remote Similarity	0.6328	NPC470889
Remote Similarity	0.6328	NPC473105
Remote Similarity	0.6327	NPC134586
Remote Similarity	0.6327	NPC53069
Remote Similarity	0.6327	NPC202768
Remote Similarity	0.6327	NPC296482
Remote Similarity	0.6322	NPC313189
Remote Similarity	0.632	NPC60621
Remote Similarity	0.632	NPC477532
Remote Similarity	0.6316	NPC472027
Remote Similarity	0.6316	NPC30570
Remote Similarity	0.6316	NPC251936
Remote Similarity	0.6316	NPC471015
Remote Similarity	0.6314	NPC160666
Remote Similarity	0.6314	NPC475253
Remote Similarity	0.6314	NPC13880
Remote Similarity	0.631	NPC125597
Remote Similarity	0.6309	NPC95783
Remote Similarity	0.6308	NPC217554
Remote Similarity	0.6307	NPC475070
Remote Similarity	0.6307	NPC289086
Remote Similarity	0.6306	NPC258048
Remote Similarity	0.6305	NPC472555
Remote Similarity	0.6304	NPC284559
Remote Similarity	0.6303	NPC287437
Remote Similarity	0.6303	NPC128823
Remote Similarity	0.6301	NPC162530
Remote Similarity	0.6301	NPC138018
Remote Similarity	0.6298	NPC474177
Remote Similarity	0.6296	NPC477111
Remote Similarity	0.6295	NPC477911
Remote Similarity	0.6295	NPC280272
Remote Similarity	0.6293	NPC470784
Remote Similarity	0.6293	NPC11408
Remote Similarity	0.6293	NPC470785
Remote Similarity	0.6292	NPC85879
Remote Similarity	0.6292	NPC475301
Remote Similarity	0.6292	NPC53255
Remote Similarity	0.6292	NPC326930
Remote Similarity	0.629	NPC162812
Remote Similarity	0.6289	NPC475720

Drug Structure

NPD7816 OpenBabel08211712032D 45 49 0 0 1 0 0 0 0 0999 V2000 -1.5684 7.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7262 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 6.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 7.1404 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 -3.7591 6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 6.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0139 4.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2727 5.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 5.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 4.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 7.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0179 5.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 5.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 5.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4483 1.6730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6378 4.3120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1201 6.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 5.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 2.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0152 4.7233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 0.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 5.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 4.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 5.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 7.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4340 6.2862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 2.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 3.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 5.7956 0.0000 H 0 0 0 0 0 0 0 0 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 40 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 9 24 2 0 0 0 0 10 33 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 42 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 27 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 36 2 0 0 0 0 20 35 1 0 0 0 0 21 1 1 1 0 0 0 21 29 1 0 0 0 0 21 40 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 26 16 1 6 0 0 0 26 28 1 0 0 0 0 26 37 1 0 0 0 0 27 35 1 1 0 0 0 28 20 1 6 0 0 0 28 38 1 0 0 0 0 29 37 2 3 0 0 0 29 39 1 0 0 0 0 30 36 1 0 0 0 0 30 41 1 0 0 0 0 31 34 2 0 0 0 0 31 42 1 0 0 0 0 33 41 1 0 0 0 0 35 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018018
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60202321
ChEBI
CAS Number

Drug Properties

Molecular Weight	592.31
ALogP	1.3336
MLogP	4.1
XLogP	6.891
HDA	7
HBD	3
Rotatable Bonds	19
TPSA	137.33
RO5 Violation	2