NPASS drugs

Drug Information

Drug ID:	NPD8291
Drug Name:
Molecular Formula:	C41H62FN5O10
Canonical SMILES:	CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCn1cnc2c1nccc2)C)C)(C)OC
Standard InCHI:	InChI=1S/C41H62FN5O10/c1-12-29-41(8)32(47(38(52)57-41)19-14-13-18-46-22-44-27-16-15-17-43-35(27)46)25(4)30(48)23(2)21-39(6,53-11)34(26(5)33(50)40(7,42)37(51)55-29)56-36-31(49)28(45(9)10)20-24(3)54-36/h15-17,22-26,28-29,31-32,34,36,49H,12-14,18-21H2,1-11H3/t23-,24-,25+,26+,28+,29-,31-,32-,34-,36+,39-,40+,41-/m1/s1
Standard InCHIKey:	NRYQCCZBHGMXIN-SAWHFZNOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8291

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	287
0.1-0.2	1643
0.2-0.3	8398
0.3-0.4	15760
0.4-0.5	2659
0.5-0.6	1756
0.6-0.7	384
0.7-0.8	3
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	0.7178	NPC64216
Intermediate Similarity	0.7045	NPC89987
Intermediate Similarity	0.7017	NPC54744
Remote Similarity	0.6935	NPC472436
Remote Similarity	0.6895	NPC69843
Remote Similarity	0.6883	NPC107160
Remote Similarity	0.6883	NPC244536
Remote Similarity	0.6867	NPC21461
Remote Similarity	0.6838	NPC54537
Remote Similarity	0.6831	NPC281049
Remote Similarity	0.6824	NPC50997
Remote Similarity	0.6824	NPC160127
Remote Similarity	0.682	NPC472435
Remote Similarity	0.6792	NPC320968
Remote Similarity	0.679	NPC238945
Remote Similarity	0.6781	NPC149708
Remote Similarity	0.6778	NPC478158
Remote Similarity	0.6754	NPC78941
Remote Similarity	0.6754	NPC282458
Remote Similarity	0.6751	NPC473376
Remote Similarity	0.6739	NPC473763
Remote Similarity	0.6739	NPC117244
Remote Similarity	0.6739	NPC472097
Remote Similarity	0.6737	NPC155143
Remote Similarity	0.6737	NPC5802
Remote Similarity	0.6719	NPC158055
Remote Similarity	0.6709	NPC157821
Remote Similarity	0.6708	NPC313640
Remote Similarity	0.6695	NPC475506
Remote Similarity	0.6695	NPC276373
Remote Similarity	0.668	NPC220852
Remote Similarity	0.6654	NPC314882
Remote Similarity	0.6652	NPC182814
Remote Similarity	0.6639	NPC478157
Remote Similarity	0.6626	NPC75634
Remote Similarity	0.6624	NPC233431
Remote Similarity	0.6624	NPC300139
Remote Similarity	0.6623	NPC24589
Remote Similarity	0.6617	NPC125181
Remote Similarity	0.6617	NPC242872
Remote Similarity	0.6617	NPC263117
Remote Similarity	0.6609	NPC328798
Remote Similarity	0.6602	NPC285343
Remote Similarity	0.6601	NPC160666
Remote Similarity	0.6599	NPC52254
Remote Similarity	0.6595	NPC127647
Remote Similarity	0.6595	NPC477633
Remote Similarity	0.6586	NPC253987
Remote Similarity	0.6583	NPC238457
Remote Similarity	0.6581	NPC20593
Remote Similarity	0.6579	NPC327373
Remote Similarity	0.6579	NPC325093
Remote Similarity	0.6577	NPC472434
Remote Similarity	0.657	NPC107077
Remote Similarity	0.657	NPC223791
Remote Similarity	0.6568	NPC473640
Remote Similarity	0.6561	NPC116622
Remote Similarity	0.656	NPC475271
Remote Similarity	0.6548	NPC476491
Remote Similarity	0.6548	NPC476492
Remote Similarity	0.6545	NPC477634
Remote Similarity	0.6537	NPC472323
Remote Similarity	0.6533	NPC469938
Remote Similarity	0.6532	NPC315804
Remote Similarity	0.6532	NPC313804
Remote Similarity	0.6532	NPC250178
Remote Similarity	0.6531	NPC315467
Remote Similarity	0.653	NPC472846
Remote Similarity	0.6527	NPC476874
Remote Similarity	0.6522	NPC33949
Remote Similarity	0.6522	NPC62510
Remote Similarity	0.6522	NPC318020
Remote Similarity	0.651	NPC328924
Remote Similarity	0.6502	NPC162860
Remote Similarity	0.6493	NPC478006
Remote Similarity	0.6492	NPC82070
Remote Similarity	0.6492	NPC174788
Remote Similarity	0.6478	NPC476114
Remote Similarity	0.6477	NPC476516
Remote Similarity	0.6471	NPC293917
Remote Similarity	0.6468	NPC233727
Remote Similarity	0.6466	NPC325775
Remote Similarity	0.646	NPC317054
Remote Similarity	0.6449	NPC321939
Remote Similarity	0.6448	NPC478029
Remote Similarity	0.6447	NPC478009
Remote Similarity	0.6447	NPC478010
Remote Similarity	0.6437	NPC171393
Remote Similarity	0.6437	NPC295452
Remote Similarity	0.6435	NPC322043
Remote Similarity	0.6434	NPC477548
Remote Similarity	0.6434	NPC472752
Remote Similarity	0.6429	NPC102008
Remote Similarity	0.6423	NPC111732
Remote Similarity	0.642	NPC54420
Remote Similarity	0.6417	NPC186351
Remote Similarity	0.6409	NPC28945
Remote Similarity	0.6406	NPC475969
Remote Similarity	0.6406	NPC475859
Remote Similarity	0.6402	NPC100321
Remote Similarity	0.6397	NPC229348
Remote Similarity	0.6397	NPC234078
Remote Similarity	0.6397	NPC221100
Remote Similarity	0.639	NPC193761
Remote Similarity	0.6382	NPC54981
Remote Similarity	0.6379	NPC277350
Remote Similarity	0.6374	NPC314056
Remote Similarity	0.6371	NPC478028
Remote Similarity	0.6367	NPC470730
Remote Similarity	0.6367	NPC477175
Remote Similarity	0.6357	NPC323752
Remote Similarity	0.6353	NPC323244
Remote Similarity	0.6352	NPC316403
Remote Similarity	0.6352	NPC474905
Remote Similarity	0.635	NPC477795
Remote Similarity	0.635	NPC477805
Remote Similarity	0.635	NPC477796
Remote Similarity	0.635	NPC477806
Remote Similarity	0.6348	NPC15840
Remote Similarity	0.6345	NPC147983
Remote Similarity	0.6345	NPC177996
Remote Similarity	0.6342	NPC477906
Remote Similarity	0.6342	NPC474877
Remote Similarity	0.6339	NPC19170
Remote Similarity	0.6336	NPC472119
Remote Similarity	0.6333	NPC313421
Remote Similarity	0.6331	NPC478012
Remote Similarity	0.6331	NPC478011
Remote Similarity	0.6318	NPC165743
Remote Similarity	0.6314	NPC319232
Remote Similarity	0.6314	NPC24370
Remote Similarity	0.6308	NPC314176
Remote Similarity	0.6304	NPC470729
Remote Similarity	0.6304	NPC477176
Remote Similarity	0.6304	NPC478013
Remote Similarity	0.6299	NPC476817
Remote Similarity	0.6298	NPC213629
Remote Similarity	0.6296	NPC476115
Remote Similarity	0.6293	NPC63279
Remote Similarity	0.6289	NPC124029
Remote Similarity	0.6289	NPC475258
Remote Similarity	0.6289	NPC211920
Remote Similarity	0.6285	NPC471506
Remote Similarity	0.628	NPC470731
Remote Similarity	0.6279	NPC477177
Remote Similarity	0.6274	NPC99891
Remote Similarity	0.627	NPC25442
Remote Similarity	0.627	NPC12944
Remote Similarity	0.6269	NPC297642
Remote Similarity	0.6269	NPC475426
Remote Similarity	0.6269	NPC35208
Remote Similarity	0.6265	NPC297862
Remote Similarity	0.6265	NPC56109
Remote Similarity	0.6265	NPC191382
Remote Similarity	0.6264	NPC476517
Remote Similarity	0.626	NPC71238
Remote Similarity	0.626	NPC312942
Remote Similarity	0.626	NPC155444
Remote Similarity	0.626	NPC327095
Remote Similarity	0.6255	NPC133782
Remote Similarity	0.6255	NPC527
Remote Similarity	0.6255	NPC143977
Remote Similarity	0.6255	NPC144474
Remote Similarity	0.625	NPC267926
Remote Similarity	0.625	NPC150447
Remote Similarity	0.625	NPC909
Remote Similarity	0.625	NPC472762
Remote Similarity	0.625	NPC475338
Remote Similarity	0.6245	NPC57453
Remote Similarity	0.624	NPC121327
Remote Similarity	0.6239	NPC472107
Remote Similarity	0.6239	NPC79062
Remote Similarity	0.6236	NPC253482
Remote Similarity	0.6235	NPC40455
Remote Similarity	0.6235	NPC266192
Remote Similarity	0.623	NPC314270
Remote Similarity	0.623	NPC473310
Remote Similarity	0.6226	NPC57690
Remote Similarity	0.6225	NPC292517
Remote Similarity	0.6224	NPC171317
Remote Similarity	0.6222	NPC474217
Remote Similarity	0.622	NPC156044
Remote Similarity	0.6216	NPC150698
Remote Similarity	0.6216	NPC96801
Remote Similarity	0.6215	NPC207531
Remote Similarity	0.6215	NPC62844
Remote Similarity	0.6215	NPC470732
Remote Similarity	0.6215	NPC30570
Remote Similarity	0.6215	NPC193361
Remote Similarity	0.6213	NPC476514
Remote Similarity	0.6213	NPC235684
Remote Similarity	0.6211	NPC141428
Remote Similarity	0.6211	NPC477902
Remote Similarity	0.6208	NPC14812
Remote Similarity	0.6207	NPC170751
Remote Similarity	0.6206	NPC472845
Remote Similarity	0.6204	NPC314930
Remote Similarity	0.6204	NPC214827
Remote Similarity	0.62	NPC472291
Remote Similarity	0.6198	NPC474767

Drug Structure

NPD8291 OpenBabel08211713002D 58 62 0 0 1 0 0 0 0 0999 V2000 0.7522 -2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 4.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 4.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 2.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1414 4.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 3.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 4.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 3.0560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2166 4.1757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3849 2.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3323 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9016 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8717 3.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3849 -0.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1668 2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 2.7096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8985 -0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0355 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 2.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1417 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 2.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1166 -1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9429 -1.7788 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 1.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 2.3838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8466 3.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 3.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 1.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -2.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 3.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 1.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 2.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 9 45 1 0 0 0 0 10 45 1 0 0 0 0 11 53 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 43 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 44 2 0 0 0 0 22 46 1 0 0 0 0 23 2 1 6 0 0 0 23 30 1 0 0 0 0 24 3 1 6 0 0 0 24 54 1 0 0 0 0 25 4 1 1 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 5 1 1 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 6 0 0 0 29 41 1 6 0 0 0 29 55 1 0 0 0 0 30 48 2 0 0 0 0 31 36 1 0 0 0 0 31 49 1 1 0 0 0 32 41 1 6 0 0 0 32 47 1 0 0 0 0 33 40 1 0 0 0 0 33 50 2 0 0 0 0 34 39 1 6 0 0 0 34 56 1 0 0 0 0 35 43 1 0 0 0 0 35 46 1 0 0 0 0 36 54 1 0 0 0 0 36 56 1 6 0 0 0 37 40 1 0 0 0 0 37 51 2 0 0 0 0 37 55 1 0 0 0 0 38 47 1 0 0 0 0 38 52 2 0 0 0 0 38 57 1 0 0 0 0 39 6 1 6 0 0 0 39 53 1 0 0 0 0 40 7 1 1 0 0 0 40 42 1 0 0 0 0 41 8 1 6 0 0 0 41 57 1 0 0 0 0 49 58 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010938
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918384
ChEBI
CAS Number

Drug Properties

Molecular Weight	803.45
ALogP	-0.5981
MLogP	4.21
XLogP	3.345
HDA	15
HBD	1
Rotatable Bonds	23
TPSA	171.85
RO5 Violation	1