NPASS drugs

Drug Information

Drug ID:	NPD8351
Drug Name:	Srx246
Molecular Formula:	C43H48F3N5O5
Canonical SMILES:	OC(=N[C@@H](c1cccc(c1)C(F)(F)F)C)[C@H](N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)N1CCCCC1
Standard InCHI:	InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
Standard InCHIKey:	ZPKHVQNRKMCYGL-AFAPVMNMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8351

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	133
0.1-0.2	866
0.2-0.3	3765
0.3-0.4	13362
0.4-0.5	10401
0.5-0.6	2021
0.6-0.7	314
0.7-0.8	28
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	0.7516	NPC473322
Intermediate Similarity	0.7438	NPC161069
Intermediate Similarity	0.7346	NPC209509
Intermediate Similarity	0.7308	NPC255447
Intermediate Similarity	0.7296	NPC127741
Intermediate Similarity	0.7267	NPC263493
Intermediate Similarity	0.7267	NPC269398
Intermediate Similarity	0.7256	NPC138775
Intermediate Similarity	0.7222	NPC468984
Intermediate Similarity	0.7205	NPC239762
Intermediate Similarity	0.7205	NPC163392
Intermediate Similarity	0.72	NPC470546
Intermediate Similarity	0.7188	NPC471265
Intermediate Similarity	0.7188	NPC471264
Intermediate Similarity	0.7181	NPC470544
Intermediate Similarity	0.7179	NPC111428
Intermediate Similarity	0.7143	NPC122590
Intermediate Similarity	0.7133	NPC470545
Intermediate Similarity	0.7078	NPC6975
Intermediate Similarity	0.7059	NPC202521
Intermediate Similarity	0.7048	NPC329761
Intermediate Similarity	0.7048	NPC225648
Intermediate Similarity	0.7037	NPC178662
Intermediate Similarity	0.7037	NPC470884
Intermediate Similarity	0.7037	NPC92784
Intermediate Similarity	0.7037	NPC98424
Intermediate Similarity	0.7037	NPC476133
Intermediate Similarity	0.703	NPC5620
Remote Similarity	0.6993	NPC476990
Remote Similarity	0.6988	NPC262077
Remote Similarity	0.6981	NPC130309
Remote Similarity	0.697	NPC314388
Remote Similarity	0.697	NPC476978
Remote Similarity	0.697	NPC315283
Remote Similarity	0.6968	NPC46427
Remote Similarity	0.6966	NPC230611
Remote Similarity	0.6964	NPC2501
Remote Similarity	0.6928	NPC316008
Remote Similarity	0.6928	NPC313867
Remote Similarity	0.6927	NPC137627
Remote Similarity	0.691	NPC40234
Remote Similarity	0.6909	NPC139326
Remote Similarity	0.6903	NPC252878
Remote Similarity	0.6889	NPC317725
Remote Similarity	0.6889	NPC473402
Remote Similarity	0.6889	NPC155506
Remote Similarity	0.6889	NPC326407
Remote Similarity	0.6889	NPC159767
Remote Similarity	0.6886	NPC314358
Remote Similarity	0.6883	NPC200964
Remote Similarity	0.6882	NPC162104
Remote Similarity	0.6882	NPC233702
Remote Similarity	0.6867	NPC52748
Remote Similarity	0.6864	NPC254798
Remote Similarity	0.6864	NPC129666
Remote Similarity	0.6845	NPC145113
Remote Similarity	0.6842	NPC473341
Remote Similarity	0.6839	NPC71684
Remote Similarity	0.6832	NPC44805
Remote Similarity	0.6832	NPC8761
Remote Similarity	0.6826	NPC322878
Remote Similarity	0.6813	NPC200589
Remote Similarity	0.6807	NPC176226
Remote Similarity	0.6805	NPC105717
Remote Similarity	0.68	NPC471527
Remote Similarity	0.6798	NPC294516
Remote Similarity	0.6798	NPC107938
Remote Similarity	0.6796	NPC476227
Remote Similarity	0.6792	NPC319766
Remote Similarity	0.679	NPC287401
Remote Similarity	0.6788	NPC476259
Remote Similarity	0.6776	NPC45037
Remote Similarity	0.6772	NPC101719
Remote Similarity	0.677	NPC157311
Remote Similarity	0.6768	NPC68865
Remote Similarity	0.6748	NPC248283
Remote Similarity	0.6747	NPC168113
Remote Similarity	0.6747	NPC469426
Remote Similarity	0.6747	NPC469427
Remote Similarity	0.6732	NPC239357
Remote Similarity	0.6731	NPC314192
Remote Similarity	0.673	NPC136453
Remote Similarity	0.6728	NPC246079
Remote Similarity	0.6727	NPC132636
Remote Similarity	0.6723	NPC471053
Remote Similarity	0.6723	NPC471052
Remote Similarity	0.6723	NPC471051
Remote Similarity	0.6722	NPC475123
Remote Similarity	0.6722	NPC475204
Remote Similarity	0.6709	NPC22746
Remote Similarity	0.6709	NPC222466
Remote Similarity	0.6708	NPC300315
Remote Similarity	0.6707	NPC197682
Remote Similarity	0.6706	NPC240848
Remote Similarity	0.6706	NPC471821
Remote Similarity	0.6706	NPC471820
Remote Similarity	0.6703	NPC26108
Remote Similarity	0.6703	NPC473354
Remote Similarity	0.6687	NPC89923
Remote Similarity	0.6687	NPC105114
Remote Similarity	0.6687	NPC152850
Remote Similarity	0.6687	NPC71933
Remote Similarity	0.6687	NPC239990
Remote Similarity	0.6686	NPC297145
Remote Similarity	0.6686	NPC197743
Remote Similarity	0.6667	NPC471526
Remote Similarity	0.6667	NPC13470
Remote Similarity	0.6648	NPC306804
Remote Similarity	0.6648	NPC273755
Remote Similarity	0.6647	NPC16188
Remote Similarity	0.6647	NPC135121
Remote Similarity	0.6647	NPC476989
Remote Similarity	0.6647	NPC286551
Remote Similarity	0.6646	NPC469666
Remote Similarity	0.6631	NPC294951
Remote Similarity	0.6628	NPC473491
Remote Similarity	0.6628	NPC7817
Remote Similarity	0.6628	NPC475168
Remote Similarity	0.6627	NPC315266
Remote Similarity	0.6626	NPC246913
Remote Similarity	0.6612	NPC317362
Remote Similarity	0.6612	NPC279871
Remote Similarity	0.6612	NPC318930
Remote Similarity	0.6576	NPC50016
Remote Similarity	0.6571	NPC469903
Remote Similarity	0.6562	NPC47667
Remote Similarity	0.6562	NPC4974
Remote Similarity	0.6556	NPC61004
Remote Similarity	0.6554	NPC1390
Remote Similarity	0.6554	NPC62104
Remote Similarity	0.6554	NPC104345
Remote Similarity	0.6545	NPC141050
Remote Similarity	0.6541	NPC473001
Remote Similarity	0.6529	NPC477217
Remote Similarity	0.6529	NPC201244
Remote Similarity	0.6524	NPC476321
Remote Similarity	0.6522	NPC477462
Remote Similarity	0.6522	NPC471165
Remote Similarity	0.6519	NPC328649
Remote Similarity	0.6517	NPC473003
Remote Similarity	0.6516	NPC315276
Remote Similarity	0.6516	NPC285926
Remote Similarity	0.6516	NPC14672
Remote Similarity	0.6514	NPC470902
Remote Similarity	0.6505	NPC194671
Remote Similarity	0.6505	NPC269750
Remote Similarity	0.65	NPC472923
Remote Similarity	0.65	NPC63931
Remote Similarity	0.6497	NPC324850
Remote Similarity	0.6494	NPC33742
Remote Similarity	0.6494	NPC300443
Remote Similarity	0.6491	NPC81026
Remote Similarity	0.6488	NPC268841
Remote Similarity	0.6488	NPC46098
Remote Similarity	0.6488	NPC307357
Remote Similarity	0.6484	NPC469904
Remote Similarity	0.6481	NPC199738
Remote Similarity	0.6481	NPC210950
Remote Similarity	0.648	NPC73655
Remote Similarity	0.6467	NPC43755
Remote Similarity	0.6464	NPC254700
Remote Similarity	0.6461	NPC244336
Remote Similarity	0.6458	NPC473305
Remote Similarity	0.6458	NPC163961
Remote Similarity	0.6457	NPC262166
Remote Similarity	0.6457	NPC202198
Remote Similarity	0.6456	NPC477061
Remote Similarity	0.6456	NPC45777
Remote Similarity	0.6448	NPC46009
Remote Similarity	0.6444	NPC289776
Remote Similarity	0.6444	NPC191863
Remote Similarity	0.6444	NPC133470
Remote Similarity	0.6438	NPC175726
Remote Similarity	0.6438	NPC474082
Remote Similarity	0.6433	NPC266741
Remote Similarity	0.6433	NPC310467
Remote Similarity	0.6432	NPC158277
Remote Similarity	0.6429	NPC141957
Remote Similarity	0.6429	NPC35850
Remote Similarity	0.6429	NPC276949
Remote Similarity	0.6425	NPC469902
Remote Similarity	0.6425	NPC473407
Remote Similarity	0.6425	NPC473378
Remote Similarity	0.642	NPC39431
Remote Similarity	0.6413	NPC89831
Remote Similarity	0.6412	NPC77905
Remote Similarity	0.6409	NPC5719
Remote Similarity	0.6409	NPC223207
Remote Similarity	0.6409	NPC217804
Remote Similarity	0.6409	NPC210377
Remote Similarity	0.6409	NPC22883
Remote Similarity	0.6378	NPC248670
Remote Similarity	0.6374	NPC471771
Remote Similarity	0.6374	NPC290755
Remote Similarity	0.6374	NPC15068
Remote Similarity	0.6374	NPC304074
Remote Similarity	0.6373	NPC240130
Remote Similarity	0.6373	NPC61332
Remote Similarity	0.6369	NPC287757
Remote Similarity	0.6369	NPC169328

Drug Structure

NPD8351 OpenBabel08211713012D 57 63 0 0 1 0 0 0 0 0999 V2000 3.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -3.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7274 -1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0203 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 4.2767 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 1.8966 -3.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 5.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 3.1213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1554 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 5.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -0.2941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6948 -0.5507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9319 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4483 2.6730 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 -0.5507 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 6.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 7.1745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 6.2086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 7.1745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 0.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -0.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 2 0 0 0 0 13 30 1 0 0 0 0 14 31 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 2 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 48 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 49 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 38 1 0 0 0 0 28 37 1 0 0 0 0 28 56 1 0 0 0 0 29 1 1 1 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 33 43 1 0 0 0 0 34 48 1 0 0 0 0 35 19 1 6 0 0 0 35 39 1 0 0 0 0 35 50 1 0 0 0 0 36 27 1 1 0 0 0 36 40 1 0 0 0 0 36 50 1 0 0 0 0 37 31 1 6 0 0 0 37 51 1 0 0 0 0 38 49 1 0 0 0 0 38 52 2 0 0 0 0 39 41 1 0 0 0 0 39 51 1 6 0 0 0 40 47 2 3 0 0 0 40 53 1 0 0 0 0 41 50 1 0 0 0 0 41 54 2 0 0 0 0 42 51 1 0 0 0 0 42 55 2 0 0 0 0 42 56 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 53 57 1 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	771.36
ALogP	-1.7799
MLogP	4.76
XLogP	10.926
HDA	10
HBD	1
Rotatable Bonds	18
TPSA	105.99
RO5 Violation	2