NPASS drugs

Drug Information

Drug ID:	NPD8373
Drug Name:
Molecular Formula:	C43H64N6O11
Canonical SMILES:	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@]2(C[C@H](/C(=NC(=O)C)/[C@@H]([C@H]([C@]1(C)O)OC/C(=NOCc1ccc(nc1)n1cccn1)/CO2)C)C)C
Standard InCHI:	InChI=1S/C43H64N6O11/c1-12-33-43(9,54)39-26(4)35(46-29(7)50)24(2)19-42(8,56-23-31(22-55-39)47-57-21-30-14-15-34(44-20-30)49-17-13-16-45-49)38(27(5)36(51)28(6)40(53)59-33)60-41-37(52)32(48(10)11)18-25(3)58-41/h13-17,20,24-28,32-33,37-39,41,52,54H,12,18-19,21-23H2,1-11H3/b46-35+,47-31+/t24-,25-,26+,27+,28-,32+,33-,37-,38-,39-,41+,42-,43-/m1/s1
Standard InCHIKey:	WLGSYOKBEDVHQB-XSKCQLPHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8373

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	311
0.1-0.2	1618
0.2-0.3	6794
0.3-0.4	14363
0.4-0.5	5702
0.5-0.6	1810
0.6-0.7	292
0.7-0.8	0
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
Remote Similarity	0.6932	NPC244536
Remote Similarity	0.6901	NPC472752
Remote Similarity	0.6878	NPC160127
Remote Similarity	0.6878	NPC50997
Remote Similarity	0.6853	NPC233727
Remote Similarity	0.6816	NPC111732
Remote Similarity	0.6784	NPC477906
Remote Similarity	0.6748	NPC292517
Remote Similarity	0.6734	NPC30570
Remote Similarity	0.6732	NPC211920
Remote Similarity	0.6732	NPC124029
Remote Similarity	0.6732	NPC107160
Remote Similarity	0.6709	NPC182814
Remote Similarity	0.6707	NPC162812
Remote Similarity	0.668	NPC64216
Remote Similarity	0.668	NPC54537
Remote Similarity	0.6667	NPC12944
Remote Similarity	0.6667	NPC207531
Remote Similarity	0.6667	NPC25442
Remote Similarity	0.6667	NPC328798
Remote Similarity	0.6654	NPC476516
Remote Similarity	0.6654	NPC477902
Remote Similarity	0.6654	NPC96801
Remote Similarity	0.6654	NPC150698
Remote Similarity	0.6653	NPC127647
Remote Similarity	0.6639	NPC20593
Remote Similarity	0.6638	NPC325093
Remote Similarity	0.6628	NPC469748
Remote Similarity	0.6628	NPC89987
Remote Similarity	0.6614	NPC314270
Remote Similarity	0.6614	NPC319556
Remote Similarity	0.6613	NPC476467
Remote Similarity	0.6612	NPC156044
Remote Similarity	0.6602	NPC475601
Remote Similarity	0.66	NPC62844
Remote Similarity	0.66	NPC193361
Remote Similarity	0.6589	NPC21461
Remote Similarity	0.6588	NPC26881
Remote Similarity	0.6587	NPC313804
Remote Similarity	0.6587	NPC315804
Remote Similarity	0.6581	NPC318020
Remote Similarity	0.6577	NPC35208
Remote Similarity	0.6577	NPC475426
Remote Similarity	0.6571	NPC309498
Remote Similarity	0.657	NPC79223
Remote Similarity	0.6567	NPC327373
Remote Similarity	0.656	NPC313640
Remote Similarity	0.6556	NPC472435
Remote Similarity	0.6556	NPC59033
Remote Similarity	0.6548	NPC187494
Remote Similarity	0.6544	NPC472436
Remote Similarity	0.6543	NPC328559
Remote Similarity	0.654	NPC253482
Remote Similarity	0.6525	NPC325775
Remote Similarity	0.6515	NPC329024
Remote Similarity	0.6513	NPC170751
Remote Similarity	0.651	NPC235364
Remote Similarity	0.6498	NPC473506
Remote Similarity	0.6496	NPC477901
Remote Similarity	0.6496	NPC322043
Remote Similarity	0.6488	NPC102008
Remote Similarity	0.6488	NPC320748
Remote Similarity	0.6488	NPC149708
Remote Similarity	0.6488	NPC324245
Remote Similarity	0.6486	NPC91125
Remote Similarity	0.6475	NPC32451
Remote Similarity	0.6475	NPC238278
Remote Similarity	0.6466	NPC475648
Remote Similarity	0.6459	NPC475498
Remote Similarity	0.6459	NPC473850
Remote Similarity	0.6459	NPC475137
Remote Similarity	0.6459	NPC328154
Remote Similarity	0.6459	NPC477899
Remote Similarity	0.6459	NPC477900
Remote Similarity	0.6458	NPC314882
Remote Similarity	0.6457	NPC84815
Remote Similarity	0.6457	NPC472555
Remote Similarity	0.6457	NPC301368
Remote Similarity	0.645	NPC327769
Remote Similarity	0.6448	NPC471977
Remote Similarity	0.6448	NPC475644
Remote Similarity	0.6448	NPC471190
Remote Similarity	0.6448	NPC470486
Remote Similarity	0.6444	NPC473763
Remote Similarity	0.6444	NPC117244
Remote Similarity	0.6443	NPC475408
Remote Similarity	0.6443	NPC471014
Remote Similarity	0.6443	NPC471016
Remote Similarity	0.6442	NPC476517
Remote Similarity	0.644	NPC470189
Remote Similarity	0.644	NPC40919
Remote Similarity	0.6432	NPC474217
Remote Similarity	0.6429	NPC264674
Remote Similarity	0.6423	NPC116622
Remote Similarity	0.642	NPC475271
Remote Similarity	0.642	NPC471980
Remote Similarity	0.642	NPC317672
Remote Similarity	0.642	NPC57797
Remote Similarity	0.642	NPC250807
Remote Similarity	0.642	NPC76565
Remote Similarity	0.6417	NPC62367
Remote Similarity	0.6417	NPC281049
Remote Similarity	0.6417	NPC294579
Remote Similarity	0.6417	NPC144779
Remote Similarity	0.6412	NPC220852
Remote Similarity	0.6411	NPC475835
Remote Similarity	0.6409	NPC475600
Remote Similarity	0.6409	NPC228377
Remote Similarity	0.6409	NPC122968
Remote Similarity	0.6409	NPC476110
Remote Similarity	0.6409	NPC87152
Remote Similarity	0.6409	NPC328186
Remote Similarity	0.6409	NPC477787
Remote Similarity	0.6409	NPC475631
Remote Similarity	0.6406	NPC477903
Remote Similarity	0.6403	NPC470306
Remote Similarity	0.6403	NPC62995
Remote Similarity	0.6403	NPC315467
Remote Similarity	0.6398	NPC160666
Remote Similarity	0.6392	NPC250178
Remote Similarity	0.6392	NPC52254
Remote Similarity	0.6392	NPC216428
Remote Similarity	0.6389	NPC54744
Remote Similarity	0.6389	NPC165837
Remote Similarity	0.6388	NPC71079
Remote Similarity	0.6386	NPC470190
Remote Similarity	0.6385	NPC475362
Remote Similarity	0.6381	NPC477911
Remote Similarity	0.6381	NPC127026
Remote Similarity	0.6381	NPC476090
Remote Similarity	0.6381	NPC127720
Remote Similarity	0.6378	NPC206343
Remote Similarity	0.6378	NPC477908
Remote Similarity	0.6378	NPC6981
Remote Similarity	0.6374	NPC30456
Remote Similarity	0.6371	NPC62510
Remote Similarity	0.6364	NPC478006
Remote Similarity	0.6353	NPC82070
Remote Similarity	0.635	NPC237702
Remote Similarity	0.6349	NPC472553
Remote Similarity	0.6349	NPC323551
Remote Similarity	0.6349	NPC280473
Remote Similarity	0.6346	NPC146824
Remote Similarity	0.6346	NPC186351
Remote Similarity	0.6342	NPC477912
Remote Similarity	0.634	NPC285343
Remote Similarity	0.6339	NPC477909
Remote Similarity	0.6339	NPC42678
Remote Similarity	0.6339	NPC477907
Remote Similarity	0.6339	NPC476114
Remote Similarity	0.6336	NPC475303
Remote Similarity	0.6336	NPC316841
Remote Similarity	0.6336	NPC292416
Remote Similarity	0.6336	NPC473689
Remote Similarity	0.6336	NPC475596
Remote Similarity	0.6332	NPC125597
Remote Similarity	0.6324	NPC41724
Remote Similarity	0.6324	NPC51008
Remote Similarity	0.6322	NPC33949
Remote Similarity	0.6321	NPC478009
Remote Similarity	0.6321	NPC478010
Remote Similarity	0.6316	NPC476874
Remote Similarity	0.6312	NPC319880
Remote Similarity	0.6312	NPC320324
Remote Similarity	0.6312	NPC244839
Remote Similarity	0.6312	NPC213143
Remote Similarity	0.6304	NPC127730
Remote Similarity	0.6304	NPC278366
Remote Similarity	0.6299	NPC4421
Remote Similarity	0.6298	NPC477633
Remote Similarity	0.6292	NPC472289
Remote Similarity	0.6284	NPC285411
Remote Similarity	0.6284	NPC14116
Remote Similarity	0.628	NPC316403
Remote Similarity	0.6279	NPC473317
Remote Similarity	0.6275	NPC477910
Remote Similarity	0.6264	NPC158055
Remote Similarity	0.6264	NPC475406
Remote Similarity	0.6261	NPC85918
Remote Similarity	0.6261	NPC207851
Remote Similarity	0.626	NPC134384
Remote Similarity	0.626	NPC311196
Remote Similarity	0.626	NPC317752
Remote Similarity	0.6255	NPC477788
Remote Similarity	0.625	NPC328924
Remote Similarity	0.625	NPC238945
Remote Similarity	0.625	NPC314056
Remote Similarity	0.6246	NPC477634
Remote Similarity	0.6245	NPC319232
Remote Similarity	0.6245	NPC148860
Remote Similarity	0.6245	NPC24370
Remote Similarity	0.6245	NPC320968
Remote Similarity	0.6241	NPC327904
Remote Similarity	0.6241	NPC57453
Remote Similarity	0.6241	NPC38959
Remote Similarity	0.6235	NPC228331
Remote Similarity	0.6235	NPC319128
Remote Similarity	0.623	NPC48042
Remote Similarity	0.623	NPC304179
Remote Similarity	0.623	NPC472550

Drug Structure

NPD8373 OpenBabel08211713012D 62 66 0 0 1 0 0 0 0 0999 V2000 6.0138 7.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8647 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5780 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 6.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 6.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 1.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0116 0.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3277 3.4565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5956 4.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8939 5.8879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2917 2.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3053 0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1413 6.0942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9851 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4488 5.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3053 1.1882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3053 3.1585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1808 4.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0407 6.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 1.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6352 2.4363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4712 5.3720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4777 0.8532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 1.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 0.8532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 -0.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 3.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3658 5.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 7.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 5.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 3.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9052 1.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 0.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0116 1.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 6.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 2.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 1.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 4.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 7 29 1 0 0 0 0 10 48 1 0 0 0 0 11 48 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 34 1 0 0 0 0 16 45 2 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 32 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 30 2 0 0 0 0 20 44 1 0 0 0 0 21 30 1 0 0 0 0 21 57 1 0 0 0 0 22 31 1 0 0 0 0 22 55 1 0 0 0 0 23 31 1 0 0 0 0 23 56 1 0 0 0 0 24 2 1 1 0 0 0 24 35 1 0 0 0 0 25 3 1 6 0 0 0 25 58 1 0 0 0 0 26 4 1 6 0 0 0 26 35 1 0 0 0 0 26 39 1 0 0 0 0 27 5 1 6 0 0 0 27 36 1 0 0 0 0 27 38 1 0 0 0 0 28 6 1 6 0 0 0 28 36 1 0 0 0 0 28 40 1 0 0 0 0 29 46 1 0 0 0 0 29 50 2 0 0 0 0 31 47 2 0 0 0 0 32 37 1 0 0 0 0 32 48 1 6 0 0 0 33 43 1 1 0 0 0 33 59 1 0 0 0 0 34 44 2 0 0 0 0 34 49 1 0 0 0 0 35 46 2 0 0 0 0 36 51 2 0 0 0 0 37 41 1 0 0 0 0 37 52 1 1 0 0 0 38 42 1 1 0 0 0 38 60 1 0 0 0 0 39 43 1 1 0 0 0 39 55 1 0 0 0 0 40 53 2 0 0 0 0 40 59 1 0 0 0 0 41 58 1 0 0 0 0 41 60 1 6 0 0 0 42 8 1 1 0 0 0 42 56 1 0 0 0 0 43 9 1 1 0 0 0 43 54 1 0 0 0 0 45 49 1 0 0 0 0 47 57 1 0 0 0 0 52 61 1 0 0 0 0 54 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004187
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	840.46
ALogP	-2.2708
MLogP	4.32
XLogP	2.121
HDA	15
HBD	2
Rotatable Bonds	22
TPSA	205.2
RO5 Violation	1