NPASS drugs

Drug Information

Drug ID:	NPD8329
Drug Name:	Solithromycin
Molecular Formula:	C42H63FN6O10
Canonical SMILES:	CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)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/C42H63FN6O10/c1-11-32-42(7)35(49(39(54)59-42)18-13-12-17-48-23-29(45-46-48)27-15-14-16-28(44)20-27)26(4)33(50)24(2)21-40(5,55-10)22-31(36(52)41(6,43)38(53)58-32)57-37-34(51)30(47(8)9)19-25(3)56-37/h14-16,20,23-26,30-32,34-35,37,51H,11-13,17-19,21-22,44H2,1-10H3/t24-,25-,26+,30+,31-,32-,34-,35-,37+,40-,41+,42-/m1/s1
Standard InCHIKey:	QHOXYVNRQLJLAO-FDCTVVDYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8329

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	235
0.1-0.2	1307
0.2-0.3	5451
0.3-0.4	15320
0.4-0.5	5967
0.5-0.6	2061
0.6-0.7	537
0.7-0.8	12
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	0.7269	NPC478158
Intermediate Similarity	0.7241	NPC281049
Intermediate Similarity	0.7186	NPC313640
Intermediate Similarity	0.7161	NPC64216
Intermediate Similarity	0.7156	NPC155143
Intermediate Similarity	0.713	NPC149708
Intermediate Similarity	0.7112	NPC478157
Intermediate Similarity	0.7111	NPC475506
Intermediate Similarity	0.71	NPC75634
Intermediate Similarity	0.7069	NPC54744
Intermediate Similarity	0.7025	NPC89987
Intermediate Similarity	0.7004	NPC476874
Remote Similarity	0.6978	NPC473640
Remote Similarity	0.697	NPC107077
Remote Similarity	0.697	NPC162860
Remote Similarity	0.697	NPC223791
Remote Similarity	0.6926	NPC323752
Remote Similarity	0.692	NPC52254
Remote Similarity	0.6914	NPC472436
Remote Similarity	0.6904	NPC155444
Remote Similarity	0.6901	NPC56109
Remote Similarity	0.6901	NPC191382
Remote Similarity	0.6887	NPC472846
Remote Similarity	0.6883	NPC54420
Remote Similarity	0.6875	NPC475271
Remote Similarity	0.6872	NPC293917
Remote Similarity	0.6861	NPC473763
Remote Similarity	0.6861	NPC117244
Remote Similarity	0.6851	NPC229348
Remote Similarity	0.6838	NPC320968
Remote Similarity	0.6815	NPC478029
Remote Similarity	0.681	NPC474905
Remote Similarity	0.6807	NPC82070
Remote Similarity	0.6807	NPC174788
Remote Similarity	0.6798	NPC50997
Remote Similarity	0.6798	NPC160127
Remote Similarity	0.6798	NPC100321
Remote Similarity	0.6797	NPC472435
Remote Similarity	0.6793	NPC476114
Remote Similarity	0.679	NPC244536
Remote Similarity	0.6783	NPC193761
Remote Similarity	0.6777	NPC233727
Remote Similarity	0.6772	NPC476516
Remote Similarity	0.6767	NPC277350
Remote Similarity	0.6753	NPC476115
Remote Similarity	0.6752	NPC477548
Remote Similarity	0.6749	NPC267926
Remote Similarity	0.6734	NPC478028
Remote Similarity	0.6724	NPC473376
Remote Similarity	0.6721	NPC476492
Remote Similarity	0.6721	NPC57690
Remote Similarity	0.6721	NPC476491
Remote Similarity	0.6712	NPC62510
Remote Similarity	0.6711	NPC472097
Remote Similarity	0.6708	NPC141428
Remote Similarity	0.6696	NPC213629
Remote Similarity	0.668	NPC24370
Remote Similarity	0.668	NPC319232
Remote Similarity	0.6653	NPC2395
Remote Similarity	0.6651	NPC469938
Remote Similarity	0.6639	NPC235885
Remote Similarity	0.6639	NPC313804
Remote Similarity	0.6639	NPC315804
Remote Similarity	0.6628	NPC314882
Remote Similarity	0.6626	NPC33949
Remote Similarity	0.6623	NPC20593
Remote Similarity	0.6612	NPC472762
Remote Similarity	0.661	NPC472752
Remote Similarity	0.6609	NPC171317
Remote Similarity	0.6609	NPC102008
Remote Similarity	0.6607	NPC235684
Remote Similarity	0.6598	NPC266192
Remote Similarity	0.6591	NPC263117
Remote Similarity	0.6591	NPC125181
Remote Similarity	0.6591	NPC242872
Remote Similarity	0.6586	NPC220852
Remote Similarity	0.6573	NPC290529
Remote Similarity	0.656	NPC35208
Remote Similarity	0.6556	NPC249428
Remote Similarity	0.6549	NPC182814
Remote Similarity	0.6549	NPC472434
Remote Similarity	0.6533	NPC94752
Remote Similarity	0.6531	NPC472845
Remote Similarity	0.6522	NPC253482
Remote Similarity	0.6508	NPC28945
Remote Similarity	0.6508	NPC285343
Remote Similarity	0.6506	NPC96801
Remote Similarity	0.6506	NPC150698
Remote Similarity	0.6504	NPC472323
Remote Similarity	0.6504	NPC328798
Remote Similarity	0.65	NPC472291
Remote Similarity	0.65	NPC221100
Remote Similarity	0.65	NPC234078
Remote Similarity	0.6498	NPC258062
Remote Similarity	0.6498	NPC127677
Remote Similarity	0.6491	NPC127647
Remote Similarity	0.6489	NPC476514
Remote Similarity	0.6484	NPC476517
Remote Similarity	0.6483	NPC238457
Remote Similarity	0.6483	NPC18661
Remote Similarity	0.6481	NPC214428
Remote Similarity	0.6473	NPC327373
Remote Similarity	0.6473	NPC325093
Remote Similarity	0.6471	NPC469743
Remote Similarity	0.6468	NPC57453
Remote Similarity	0.6464	NPC478006
Remote Similarity	0.6458	NPC87856
Remote Similarity	0.6458	NPC151976
Remote Similarity	0.6457	NPC472207
Remote Similarity	0.6456	NPC46225
Remote Similarity	0.6456	NPC225821
Remote Similarity	0.6454	NPC323198
Remote Similarity	0.6452	NPC475601
Remote Similarity	0.6452	NPC186351
Remote Similarity	0.6452	NPC475258
Remote Similarity	0.6449	NPC471506
Remote Similarity	0.6446	NPC204491
Remote Similarity	0.6446	NPC203614
Remote Similarity	0.6446	NPC132211
Remote Similarity	0.6445	NPC475648
Remote Similarity	0.6444	NPC228835
Remote Similarity	0.6442	NPC315467
Remote Similarity	0.6432	NPC17059
Remote Similarity	0.6429	NPC263937
Remote Similarity	0.6429	NPC94428
Remote Similarity	0.6426	NPC472842
Remote Similarity	0.6425	NPC477462
Remote Similarity	0.6421	NPC321939
Remote Similarity	0.6416	NPC318020
Remote Similarity	0.6414	NPC63031
Remote Similarity	0.6414	NPC469748
Remote Similarity	0.6411	NPC909
Remote Similarity	0.6411	NPC475338
Remote Similarity	0.641	NPC470497
Remote Similarity	0.6404	NPC175474
Remote Similarity	0.6404	NPC321708
Remote Similarity	0.64	NPC326363
Remote Similarity	0.6395	NPC52557
Remote Similarity	0.6393	NPC187494
Remote Similarity	0.6393	NPC473310
Remote Similarity	0.639	NPC111732
Remote Similarity	0.6389	NPC238278
Remote Similarity	0.6388	NPC315555
Remote Similarity	0.6387	NPC323927
Remote Similarity	0.6383	NPC300183
Remote Similarity	0.6375	NPC234999
Remote Similarity	0.6372	NPC470003
Remote Similarity	0.6368	NPC192674
Remote Similarity	0.6364	NPC475426
Remote Similarity	0.636	NPC325775
Remote Similarity	0.636	NPC14812
Remote Similarity	0.6357	NPC478010
Remote Similarity	0.6357	NPC478009
Remote Similarity	0.6349	NPC54803
Remote Similarity	0.6349	NPC321592
Remote Similarity	0.6348	NPC129909
Remote Similarity	0.6346	NPC471564
Remote Similarity	0.6343	NPC314056
Remote Similarity	0.634	NPC79129
Remote Similarity	0.634	NPC195461
Remote Similarity	0.634	NPC313985
Remote Similarity	0.634	NPC49196
Remote Similarity	0.634	NPC81654
Remote Similarity	0.634	NPC249150
Remote Similarity	0.6337	NPC274842
Remote Similarity	0.6337	NPC474412
Remote Similarity	0.6332	NPC316405
Remote Similarity	0.6331	NPC147446
Remote Similarity	0.6329	NPC98715
Remote Similarity	0.6327	NPC322043
Remote Similarity	0.6327	NPC477714
Remote Similarity	0.6327	NPC469358
Remote Similarity	0.6327	NPC314270
Remote Similarity	0.6324	NPC70155
Remote Similarity	0.6324	NPC237702
Remote Similarity	0.6322	NPC110602
Remote Similarity	0.6322	NPC475778
Remote Similarity	0.6322	NPC31385
Remote Similarity	0.6322	NPC75726
Remote Similarity	0.6322	NPC244856
Remote Similarity	0.632	NPC124029
Remote Similarity	0.632	NPC211920
Remote Similarity	0.6318	NPC316224
Remote Similarity	0.6311	NPC15840
Remote Similarity	0.6311	NPC207531
Remote Similarity	0.631	NPC475969
Remote Similarity	0.631	NPC475859
Remote Similarity	0.631	NPC14288
Remote Similarity	0.631	NPC477906
Remote Similarity	0.631	NPC474877
Remote Similarity	0.6309	NPC11445
Remote Similarity	0.6308	NPC107836
Remote Similarity	0.63	NPC472119
Remote Similarity	0.6299	NPC170751
Remote Similarity	0.6299	NPC325976
Remote Similarity	0.6298	NPC474767
Remote Similarity	0.6296	NPC306644
Remote Similarity	0.6296	NPC236424
Remote Similarity	0.6296	NPC267965
Remote Similarity	0.6295	NPC475362

Drug Structure

NPD8329 OpenBabel08211713012D 62 66 0 0 1 0 0 0 0 0999 V2000 -7.8732 -0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -7.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -6.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5654 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 -10.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4730 -9.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 -8.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -5.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -3.7901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6403 -7.8149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6870 -1.8959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 -8.8119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3672 -5.3618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4277 -1.3133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2397 -2.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 -7.9942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4781 -1.2841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1582 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2119 -7.0869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6205 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -5.3326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6055 -3.8557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4562 -1.0762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3283 -4.5467 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4770 -9.7193 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 -3.9781 -0.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -2.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6282 -8.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9306 -5.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5986 -2.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 1.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -5.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -6.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 -6.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2001 -1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 -0.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -3.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -3.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0486 -8.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 8 47 1 0 0 0 0 9 47 1 0 0 0 0 10 55 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 30 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 31 1 0 0 0 0 22 40 1 0 0 0 0 23 29 2 0 0 0 0 23 48 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 56 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 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 34 1 0 0 0 0 30 47 1 6 0 0 0 31 36 1 0 0 0 0 31 57 1 1 0 0 0 32 42 1 6 0 0 0 32 58 1 0 0 0 0 33 50 2 0 0 0 0 34 37 1 0 0 0 0 34 51 1 1 0 0 0 35 42 1 6 0 0 0 35 49 1 0 0 0 0 36 41 1 0 0 0 0 36 52 2 0 0 0 0 37 56 1 0 0 0 0 37 57 1 6 0 0 0 38 41 1 0 0 0 0 38 53 2 0 0 0 0 38 58 1 0 0 0 0 39 49 1 0 0 0 0 39 54 2 0 0 0 0 39 59 1 0 0 0 0 40 5 1 6 0 0 0 40 55 1 0 0 0 0 41 6 1 1 0 0 0 41 43 1 0 0 0 0 42 7 1 6 0 0 0 42 59 1 0 0 0 0 44 60 1 0 0 0 0 44 61 1 0 0 0 0 45 46 2 0 0 0 0 46 48 1 0 0 0 0 51 62 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	830.46
ALogP	-1.4939
MLogP	4.21
XLogP	3.332
HDA	16
HBD	2
Rotatable Bonds	24
TPSA	197.87
RO5 Violation	2