NPASS drugs

Drug Information

Drug ID:	NPD8374
Drug Name:	Solithromycin
Molecular Formula:	C43H65FN6O10
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)N2CCCCn1nnc(c1)c1cccc(c1)N)C)C)(C)OC
Standard InCHI:	InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
Standard InCHIKey:	IXXFZUPTQVDPPK-ZAWHAJPISA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8374

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	236
0.1-0.2	1253
0.2-0.3	5267
0.3-0.4	15814
0.4-0.5	5595
0.5-0.6	2133
0.6-0.7	576
0.7-0.8	16
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	0.7321	NPC478158
Intermediate Similarity	0.7293	NPC281049
Intermediate Similarity	0.7285	NPC155143
Intermediate Similarity	0.724	NPC475506
Intermediate Similarity	0.7237	NPC313640
Intermediate Similarity	0.721	NPC64216
Intermediate Similarity	0.7162	NPC478157
Intermediate Similarity	0.7149	NPC75634
Intermediate Similarity	0.7118	NPC54744
Intermediate Similarity	0.7104	NPC473640
Intermediate Similarity	0.7093	NPC107077
Intermediate Similarity	0.7093	NPC223791
Intermediate Similarity	0.7071	NPC89987
Intermediate Similarity	0.7054	NPC476874
Intermediate Similarity	0.7027	NPC149708
Intermediate Similarity	0.7018	NPC162860
Remote Similarity	0.6996	NPC293917
Remote Similarity	0.6986	NPC473763
Remote Similarity	0.6986	NPC117244
Remote Similarity	0.6966	NPC52254
Remote Similarity	0.6957	NPC472436
Remote Similarity	0.693	NPC54420
Remote Similarity	0.6929	NPC472846
Remote Similarity	0.692	NPC100321
Remote Similarity	0.692	NPC475271
Remote Similarity	0.6897	NPC229348
Remote Similarity	0.6883	NPC320968
Remote Similarity	0.6857	NPC478029
Remote Similarity	0.6856	NPC474905
Remote Similarity	0.6851	NPC82070
Remote Similarity	0.6851	NPC174788
Remote Similarity	0.6844	NPC50997
Remote Similarity	0.6844	NPC160127
Remote Similarity	0.6842	NPC473376
Remote Similarity	0.6838	NPC476114
Remote Similarity	0.6838	NPC472435
Remote Similarity	0.6833	NPC476491
Remote Similarity	0.6833	NPC244536
Remote Similarity	0.6833	NPC472097
Remote Similarity	0.6833	NPC476492
Remote Similarity	0.6831	NPC323752
Remote Similarity	0.6828	NPC193761
Remote Similarity	0.6818	NPC213629
Remote Similarity	0.6813	NPC476516
Remote Similarity	0.6812	NPC277350
Remote Similarity	0.6807	NPC155444
Remote Similarity	0.6805	NPC56109
Remote Similarity	0.6805	NPC191382
Remote Similarity	0.6798	NPC476115
Remote Similarity	0.6797	NPC477548
Remote Similarity	0.6792	NPC24370
Remote Similarity	0.6792	NPC319232
Remote Similarity	0.6776	NPC478028
Remote Similarity	0.6776	NPC469938
Remote Similarity	0.6758	NPC62510
Remote Similarity	0.6736	NPC33949
Remote Similarity	0.6727	NPC235684
Remote Similarity	0.6726	NPC171317
Remote Similarity	0.6722	NPC472762
Remote Similarity	0.6722	NPC267926
Remote Similarity	0.6708	NPC266192
Remote Similarity	0.6694	NPC57690
Remote Similarity	0.6692	NPC125181
Remote Similarity	0.6692	NPC263117
Remote Similarity	0.6692	NPC242872
Remote Similarity	0.6681	NPC313804
Remote Similarity	0.6681	NPC315804
Remote Similarity	0.668	NPC141428
Remote Similarity	0.6667	NPC20593
Remote Similarity	0.6667	NPC314882
Remote Similarity	0.6652	NPC94752
Remote Similarity	0.6652	NPC102008
Remote Similarity	0.6626	NPC220852
Remote Similarity	0.6622	NPC472323
Remote Similarity	0.6612	NPC233727
Remote Similarity	0.661	NPC234078
Remote Similarity	0.661	NPC221100
Remote Similarity	0.661	NPC472291
Remote Similarity	0.6609	NPC127677
Remote Similarity	0.6595	NPC238457
Remote Similarity	0.6592	NPC182814
Remote Similarity	0.6587	NPC472434
Remote Similarity	0.6568	NPC151976
Remote Similarity	0.6567	NPC472845
Remote Similarity	0.6567	NPC46225
Remote Similarity	0.6561	NPC228835
Remote Similarity	0.6557	NPC475258
Remote Similarity	0.6556	NPC471506
Remote Similarity	0.6556	NPC2395
Remote Similarity	0.6555	NPC204491
Remote Similarity	0.6547	NPC17059
Remote Similarity	0.6547	NPC328798
Remote Similarity	0.6546	NPC285343
Remote Similarity	0.6546	NPC28945
Remote Similarity	0.6545	NPC290529
Remote Similarity	0.6543	NPC235885
Remote Similarity	0.6533	NPC127647
Remote Similarity	0.6525	NPC476514
Remote Similarity	0.6524	NPC18661
Remote Similarity	0.6522	NPC214428
Remote Similarity	0.6522	NPC476517
Remote Similarity	0.6522	NPC470497
Remote Similarity	0.6518	NPC321708
Remote Similarity	0.6517	NPC321939
Remote Similarity	0.6516	NPC327373
Remote Similarity	0.6516	NPC325093
Remote Similarity	0.6516	NPC475338
Remote Similarity	0.6516	NPC909
Remote Similarity	0.6511	NPC469743
Remote Similarity	0.6506	NPC57453
Remote Similarity	0.6504	NPC326363
Remote Similarity	0.65	NPC473310
Remote Similarity	0.65	NPC478006
Remote Similarity	0.6494	NPC300183
Remote Similarity	0.6494	NPC472207
Remote Similarity	0.649	NPC186351
Remote Similarity	0.6477	NPC315467
Remote Similarity	0.6468	NPC258062
Remote Similarity	0.6468	NPC477462
Remote Similarity	0.646	NPC472842
Remote Similarity	0.6457	NPC318020
Remote Similarity	0.6452	NPC321592
Remote Similarity	0.6452	NPC54803
Remote Similarity	0.6445	NPC471564
Remote Similarity	0.6444	NPC175474
Remote Similarity	0.6441	NPC472752
Remote Similarity	0.6438	NPC98715
Remote Similarity	0.6435	NPC52557
Remote Similarity	0.6432	NPC477714
Remote Similarity	0.6429	NPC75726
Remote Similarity	0.6429	NPC111732
Remote Similarity	0.6429	NPC110602
Remote Similarity	0.6429	NPC31385
Remote Similarity	0.6429	NPC87856
Remote Similarity	0.6426	NPC70155
Remote Similarity	0.6426	NPC225821
Remote Similarity	0.6426	NPC323927
Remote Similarity	0.6425	NPC15840
Remote Similarity	0.6419	NPC11445
Remote Similarity	0.6417	NPC132211
Remote Similarity	0.6417	NPC203614
Remote Similarity	0.6414	NPC234999
Remote Similarity	0.6413	NPC472119
Remote Similarity	0.6411	NPC475969
Remote Similarity	0.6411	NPC14288
Remote Similarity	0.6411	NPC474877
Remote Similarity	0.6411	NPC475859
Remote Similarity	0.6402	NPC267965
Remote Similarity	0.64	NPC325775
Remote Similarity	0.64	NPC475426
Remote Similarity	0.64	NPC35208
Remote Similarity	0.64	NPC325976
Remote Similarity	0.6396	NPC71037
Remote Similarity	0.6391	NPC478009
Remote Similarity	0.6391	NPC478010
Remote Similarity	0.639	NPC249428
Remote Similarity	0.638	NPC213468
Remote Similarity	0.638	NPC126709
Remote Similarity	0.638	NPC11126
Remote Similarity	0.638	NPC283219
Remote Similarity	0.638	NPC248041
Remote Similarity	0.6379	NPC249150
Remote Similarity	0.6379	NPC313985
Remote Similarity	0.6379	NPC49196
Remote Similarity	0.6379	NPC195461
Remote Similarity	0.6379	NPC81654
Remote Similarity	0.6379	NPC79129
Remote Similarity	0.6377	NPC314056
Remote Similarity	0.6376	NPC195239
Remote Similarity	0.6376	NPC157828
Remote Similarity	0.6375	NPC274842
Remote Similarity	0.6372	NPC316405
Remote Similarity	0.6371	NPC223409
Remote Similarity	0.6371	NPC477175
Remote Similarity	0.6371	NPC69843
Remote Similarity	0.6371	NPC477176
Remote Similarity	0.6371	NPC476493
Remote Similarity	0.6371	NPC470729
Remote Similarity	0.6371	NPC271862
Remote Similarity	0.6371	NPC470730
Remote Similarity	0.6371	NPC95240
Remote Similarity	0.6368	NPC322043
Remote Similarity	0.6364	NPC267885
Remote Similarity	0.6364	NPC253482
Remote Similarity	0.636	NPC323198
Remote Similarity	0.636	NPC244856
Remote Similarity	0.636	NPC63279
Remote Similarity	0.636	NPC475778
Remote Similarity	0.636	NPC284888
Remote Similarity	0.6356	NPC124029
Remote Similarity	0.6356	NPC315555
Remote Similarity	0.6356	NPC62749
Remote Similarity	0.6356	NPC211920
Remote Similarity	0.6353	NPC316224
Remote Similarity	0.6347	NPC314603
Remote Similarity	0.6345	NPC477906
Remote Similarity	0.6345	NPC96801
Remote Similarity	0.6345	NPC477177
Remote Similarity	0.6345	NPC123839
Remote Similarity	0.6345	NPC150698

Drug Structure

NPD8374 OpenBabel08211713012D 63 67 0 0 1 0 0 0 0 0999 V2000 -7.8777 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -6.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 -6.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -6.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6179 -3.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -9.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -9.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -5.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 -0.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -7.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -4.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -3.7415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8736 -6.9884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7150 -1.8405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4467 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4359 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -8.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4467 -1.2170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2811 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -7.9884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4968 -1.2170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2285 -4.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -5.4884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6057 -6.9884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6624 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6624 -3.7415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4717 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3954 -4.4216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 -3.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 0.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 0.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -9.4884 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 -3.9839 -0.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -2.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -8.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0103 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6373 -2.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 1.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -6.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2285 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -6.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -3.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -3.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 -7.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 9 48 1 0 0 0 0 10 48 1 0 0 0 0 11 56 1 0 0 0 0 12 32 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 28 1 0 0 0 0 17 29 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 30 2 0 0 0 0 23 49 1 0 0 0 0 24 2 1 6 0 0 0 24 33 1 0 0 0 0 25 3 1 6 0 0 0 25 57 1 0 0 0 0 26 4 1 1 0 0 0 26 33 1 0 0 0 0 26 35 1 0 0 0 0 27 5 1 1 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 34 1 0 0 0 0 31 48 1 6 0 0 0 32 43 1 6 0 0 0 32 58 1 0 0 0 0 33 51 2 0 0 0 0 34 38 1 0 0 0 0 34 52 1 1 0 0 0 35 43 1 6 0 0 0 35 50 1 0 0 0 0 36 42 1 0 0 0 0 36 53 2 0 0 0 0 37 41 1 6 0 0 0 37 59 1 0 0 0 0 38 57 1 0 0 0 0 38 59 1 6 0 0 0 39 42 1 0 0 0 0 39 54 2 0 0 0 0 39 58 1 0 0 0 0 40 50 1 0 0 0 0 40 55 2 0 0 0 0 40 60 1 0 0 0 0 41 6 1 6 0 0 0 41 56 1 0 0 0 0 42 7 1 1 0 0 0 42 44 1 0 0 0 0 43 8 1 6 0 0 0 43 60 1 0 0 0 0 45 61 1 0 0 0 0 45 62 1 0 0 0 0 46 47 2 0 0 0 0 47 49 1 0 0 0 0 52 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008499
DrugBank	DB09308
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	760981-83-7

Drug Properties

Molecular Weight	844.47
ALogP	-1.348
MLogP	4.32
XLogP	3.359
HDA	16
HBD	2
Rotatable Bonds	25
TPSA	197.87
RO5 Violation	2