NPASS drugs

Drug Information

Drug ID:	NPD7964
Drug Name:
Molecular Formula:	C35H46FN5O9S
Canonical SMILES:	OC(=N[C@H]1CCCCC/C=C[C@@H]2[C@](N=C([C@H]3N(C1=O)C[C@@H](C3)OC(=O)N1Cc3c(C1)cccc3F)O)(C2)C(=NS(=O)(=O)C1CC1)O)OC(C)(C)C
Standard InCHI:	InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23+,27-,28-,35+/m0/s1
Standard InCHIKey:	ZVTDLPBHTSMEJZ-DUDMPJCFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7964

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	117
0.1-0.2	882
0.2-0.3	3870
0.3-0.4	18471
0.4-0.5	6241
0.5-0.6	1057
0.6-0.7	214
0.7-0.8	38
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	0.7669	NPC322878
Intermediate Similarity	0.7607	NPC476978
Intermediate Similarity	0.7485	NPC283783
Intermediate Similarity	0.7469	NPC178662
Intermediate Similarity	0.7469	NPC476133
Intermediate Similarity	0.7469	NPC92784
Intermediate Similarity	0.7469	NPC470884
Intermediate Similarity	0.7469	NPC98424
Intermediate Similarity	0.7456	NPC286551
Intermediate Similarity	0.7425	NPC240848
Intermediate Similarity	0.741	NPC262077
Intermediate Similarity	0.7329	NPC287401
Intermediate Similarity	0.7301	NPC471264
Intermediate Similarity	0.7301	NPC471265
Intermediate Similarity	0.7289	NPC52748
Intermediate Similarity	0.7246	NPC209509
Intermediate Similarity	0.7246	NPC313867
Intermediate Similarity	0.7246	NPC5620
Intermediate Similarity	0.7246	NPC316008
Intermediate Similarity	0.7226	NPC200964
Intermediate Similarity	0.7219	NPC105717
Intermediate Similarity	0.7205	NPC130309
Intermediate Similarity	0.7202	NPC314358
Intermediate Similarity	0.7186	NPC315283
Intermediate Similarity	0.7186	NPC314388
Intermediate Similarity	0.7169	NPC269398
Intermediate Similarity	0.7169	NPC263493
Intermediate Similarity	0.7152	NPC89489
Intermediate Similarity	0.7143	NPC200589
Intermediate Similarity	0.7143	NPC300315
Intermediate Similarity	0.7118	NPC471821
Intermediate Similarity	0.7118	NPC471820
Intermediate Similarity	0.7102	NPC469901
Intermediate Similarity	0.7076	NPC2501
Intermediate Similarity	0.7076	NPC129666
Intermediate Similarity	0.7073	NPC248283
Intermediate Similarity	0.7041	NPC315266
Intermediate Similarity	0.7024	NPC161069
Remote Similarity	0.6994	NPC162104
Remote Similarity	0.6989	NPC297145
Remote Similarity	0.6989	NPC197743
Remote Similarity	0.6981	NPC474082
Remote Similarity	0.6981	NPC6975
Remote Similarity	0.6981	NPC46427
Remote Similarity	0.6981	NPC175726
Remote Similarity	0.697	NPC141050
Remote Similarity	0.6954	NPC122590
Remote Similarity	0.6923	NPC139326
Remote Similarity	0.6923	NPC77905
Remote Similarity	0.6918	NPC252878
Remote Similarity	0.6905	NPC239762
Remote Similarity	0.6905	NPC268841
Remote Similarity	0.6905	NPC163392
Remote Similarity	0.6905	NPC307357
Remote Similarity	0.6905	NPC46098
Remote Similarity	0.6902	NPC317362
Remote Similarity	0.6902	NPC318930
Remote Similarity	0.689	NPC255447
Remote Similarity	0.686	NPC225648
Remote Similarity	0.686	NPC329761
Remote Similarity	0.686	NPC138775
Remote Similarity	0.6855	NPC202521
Remote Similarity	0.6811	NPC317725
Remote Similarity	0.6811	NPC477462
Remote Similarity	0.6811	NPC326407
Remote Similarity	0.6792	NPC476990
Remote Similarity	0.6786	NPC68865
Remote Similarity	0.6763	NPC145113
Remote Similarity	0.676	NPC469898
Remote Similarity	0.6744	NPC477217
Remote Similarity	0.6744	NPC201244
Remote Similarity	0.6743	NPC475168
Remote Similarity	0.6743	NPC7817
Remote Similarity	0.6725	NPC197682
Remote Similarity	0.6723	NPC470902
Remote Similarity	0.6707	NPC319766
Remote Similarity	0.6686	NPC127741
Remote Similarity	0.6685	NPC469903
Remote Similarity	0.6685	NPC473000
Remote Similarity	0.6684	NPC469900
Remote Similarity	0.6667	NPC168113
Remote Similarity	0.6667	NPC135121
Remote Similarity	0.6667	NPC469427
Remote Similarity	0.6667	NPC473322
Remote Similarity	0.6667	NPC469426
Remote Similarity	0.6647	NPC471680
Remote Similarity	0.6646	NPC14672
Remote Similarity	0.6646	NPC315276
Remote Similarity	0.6646	NPC285926
Remote Similarity	0.6628	NPC176226
Remote Similarity	0.6608	NPC476259
Remote Similarity	0.6583	NPC477527
Remote Similarity	0.6573	NPC262166
Remote Similarity	0.6573	NPC202198
Remote Similarity	0.6562	NPC470546
Remote Similarity	0.6557	NPC471051
Remote Similarity	0.6557	NPC471053
Remote Similarity	0.6557	NPC471052
Remote Similarity	0.6541	NPC239357
Remote Similarity	0.6538	NPC469902
Remote Similarity	0.6536	NPC473002
Remote Similarity	0.6532	NPC468984
Remote Similarity	0.6522	NPC472923
Remote Similarity	0.6503	NPC241794
Remote Similarity	0.65	NPC470545
Remote Similarity	0.65	NPC169328
Remote Similarity	0.6485	NPC101719
Remote Similarity	0.648	NPC473341
Remote Similarity	0.648	NPC56685
Remote Similarity	0.6467	NPC111428
Remote Similarity	0.6462	NPC4910
Remote Similarity	0.6462	NPC329731
Remote Similarity	0.646	NPC310467
Remote Similarity	0.645	NPC246079
Remote Similarity	0.6448	NPC471527
Remote Similarity	0.6438	NPC470544
Remote Similarity	0.6432	NPC59827
Remote Similarity	0.6432	NPC184933
Remote Similarity	0.6429	NPC323336
Remote Similarity	0.6429	NPC326349
Remote Similarity	0.6429	NPC324850
Remote Similarity	0.6424	NPC222466
Remote Similarity	0.6406	NPC472999
Remote Similarity	0.6402	NPC137627
Remote Similarity	0.6391	NPC157311
Remote Similarity	0.6389	NPC5194
Remote Similarity	0.6389	NPC261934
Remote Similarity	0.6384	NPC16188
Remote Similarity	0.6383	NPC475123
Remote Similarity	0.6383	NPC475204
Remote Similarity	0.6368	NPC471165
Remote Similarity	0.6368	NPC26108
Remote Similarity	0.6368	NPC136797
Remote Similarity	0.6359	NPC473003
Remote Similarity	0.6358	NPC132636
Remote Similarity	0.6353	NPC44805
Remote Similarity	0.6353	NPC8761
Remote Similarity	0.635	NPC239660
Remote Similarity	0.635	NPC477638
Remote Similarity	0.635	NPC106235
Remote Similarity	0.635	NPC477632
Remote Similarity	0.6344	NPC5719
Remote Similarity	0.6344	NPC210377
Remote Similarity	0.6344	NPC217804
Remote Similarity	0.6344	NPC22883
Remote Similarity	0.634	NPC167763
Remote Similarity	0.634	NPC470903
Remote Similarity	0.634	NPC470112
Remote Similarity	0.6333	NPC300443
Remote Similarity	0.633	NPC469904
Remote Similarity	0.6312	NPC33742
Remote Similarity	0.631	NPC15068
Remote Similarity	0.6304	NPC62104
Remote Similarity	0.6304	NPC1390
Remote Similarity	0.6302	NPC473001
Remote Similarity	0.6301	NPC43755
Remote Similarity	0.6296	NPC254088
Remote Similarity	0.6289	NPC477637
Remote Similarity	0.6287	NPC47667
Remote Similarity	0.6278	NPC473491
Remote Similarity	0.6277	NPC63040
Remote Similarity	0.6277	NPC302597
Remote Similarity	0.6263	NPC328494
Remote Similarity	0.6263	NPC89831
Remote Similarity	0.6258	NPC237420
Remote Similarity	0.625	NPC477631
Remote Similarity	0.625	NPC276949
Remote Similarity	0.625	NPC35850
Remote Similarity	0.6238	NPC477639
Remote Similarity	0.6231	NPC477636
Remote Similarity	0.6228	NPC22746
Remote Similarity	0.6216	NPC24617
Remote Similarity	0.6213	NPC89923
Remote Similarity	0.6213	NPC71933
Remote Similarity	0.6213	NPC239990
Remote Similarity	0.6213	NPC105114
Remote Similarity	0.6213	NPC152850
Remote Similarity	0.6211	NPC40234
Remote Similarity	0.6201	NPC311658
Remote Similarity	0.6193	NPC315542
Remote Similarity	0.619	NPC141957
Remote Similarity	0.6186	NPC475421
Remote Similarity	0.6183	NPC114806
Remote Similarity	0.6182	NPC478015
Remote Similarity	0.6182	NPC478014
Remote Similarity	0.6182	NPC478016
Remote Similarity	0.617	NPC63931
Remote Similarity	0.6169	NPC165538
Remote Similarity	0.6163	NPC246913
Remote Similarity	0.6154	NPC233702
Remote Similarity	0.6154	NPC136453
Remote Similarity	0.615	NPC73655
Remote Similarity	0.6146	NPC306804
Remote Similarity	0.6145	NPC71684
Remote Similarity	0.6145	NPC81026
Remote Similarity	0.6141	NPC244509
Remote Similarity	0.6138	NPC254700
Remote Similarity	0.6138	NPC61004
Remote Similarity	0.6129	NPC104345
Remote Similarity	0.6119	NPC477526

Drug Structure

NPD7964 OpenBabel08211712032D 54 59 0 0 1 0 0 0 0 0999 V2000 1.4493 -6.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3050 -4.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3173 -4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6634 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2692 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 2.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4069 -1.0372 0.0000 C 0 0 2 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 -7.0464 -2.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 -2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -2.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1495 -0.0190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0972 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.6596 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 0.4703 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3924 -1.7363 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -3.0057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 1.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -2.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 1.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -2.4983 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 1.4038 -3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -3.0126 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 -4.3405 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -4.6227 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 -3.7702 0.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -3.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 26 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 22 35 1 6 0 0 0 23 49 1 6 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 27 30 1 0 0 0 0 27 37 1 6 0 0 0 28 16 1 1 0 0 0 28 29 1 0 0 0 0 28 41 1 0 0 0 0 29 38 2 3 0 0 0 29 42 1 0 0 0 0 30 41 1 0 0 0 0 30 43 2 0 0 0 0 31 39 2 3 0 0 0 31 44 1 0 0 0 0 32 37 2 3 0 0 0 32 45 1 0 0 0 0 32 50 1 0 0 0 0 33 40 1 0 0 0 0 33 46 2 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 31 1 1 0 0 0 35 38 1 0 0 0 0 39 51 1 0 0 0 0 42 52 1 0 0 0 0 44 53 1 0 0 0 0 45 54 1 0 0 0 0 47 51 2 0 0 0 0 48 51 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001176
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25144717
ChEBI
CAS Number

Drug Properties

Molecular Weight	731.30
ALogP	-2.1723
MLogP	3.55
XLogP	4.803
HDA	14
HBD	3
Rotatable Bonds	16
TPSA	199.37
RO5 Violation	1