NPASS drugs

Drug Information

Drug ID:	NPD7929
Drug Name:	Isavuconazonium
Molecular Formula:	C35H35F2N8O5S
Canonical SMILES:	CNCC(=O)OCc1cccnc1N(C(=O)OC([n+]1cnn(c1)C[C@](c1cc(F)ccc1F)([C@H](c1scc(n1)c1ccc(cc1)C#N)C)O)C)C
Standard InCHI:	InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1
Standard InCHIKey:	RSWOJTICKMKTER-QXLBVTBOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7929

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	461
0.1-0.2	3395
0.2-0.3	12903
0.3-0.4	10284
0.4-0.5	2122
0.5-0.6	1597
0.6-0.7	128
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	0.6838	NPC39092
Remote Similarity	0.6702	NPC314056
Remote Similarity	0.6691	NPC478030
Remote Similarity	0.6655	NPC478012
Remote Similarity	0.6655	NPC478011
Remote Similarity	0.6632	NPC478013
Remote Similarity	0.6632	NPC314176
Remote Similarity	0.6585	NPC150447
Remote Similarity	0.6581	NPC63279
Remote Similarity	0.6566	NPC477633
Remote Similarity	0.6557	NPC297642
Remote Similarity	0.6503	NPC41982
Remote Similarity	0.6502	NPC314882
Remote Similarity	0.6451	NPC313966
Remote Similarity	0.6451	NPC314254
Remote Similarity	0.6449	NPC28945
Remote Similarity	0.6434	NPC315822
Remote Similarity	0.6434	NPC193761
Remote Similarity	0.6423	NPC89987
Remote Similarity	0.6415	NPC478157
Remote Similarity	0.6411	NPC478006
Remote Similarity	0.6408	NPC153400
Remote Similarity	0.6407	NPC130570
Remote Similarity	0.6407	NPC64216
Remote Similarity	0.6402	NPC110602
Remote Similarity	0.6402	NPC31385
Remote Similarity	0.6402	NPC75726
Remote Similarity	0.6392	NPC315467
Remote Similarity	0.639	NPC285343
Remote Similarity	0.6384	NPC19170
Remote Similarity	0.6384	NPC125597
Remote Similarity	0.6377	NPC54744
Remote Similarity	0.637	NPC253987
Remote Similarity	0.637	NPC478010
Remote Similarity	0.637	NPC478009
Remote Similarity	0.6367	NPC478029
Remote Similarity	0.6364	NPC165743
Remote Similarity	0.635	NPC69843
Remote Similarity	0.6341	NPC220852
Remote Similarity	0.6327	NPC475859
Remote Similarity	0.6327	NPC475969
Remote Similarity	0.6327	NPC474877
Remote Similarity	0.6318	NPC321939
Remote Similarity	0.6314	NPC297862
Remote Similarity	0.6306	NPC79386
Remote Similarity	0.6299	NPC171393
Remote Similarity	0.6299	NPC295452
Remote Similarity	0.6296	NPC477634
Remote Similarity	0.6295	NPC478028
Remote Similarity	0.6291	NPC470730
Remote Similarity	0.6291	NPC477175
Remote Similarity	0.6291	NPC477176
Remote Similarity	0.6291	NPC470729
Remote Similarity	0.6288	NPC478158
Remote Similarity	0.6283	NPC281049
Remote Similarity	0.6278	NPC75634
Remote Similarity	0.6278	NPC471603
Remote Similarity	0.6273	NPC473317
Remote Similarity	0.6268	NPC314774
Remote Similarity	0.6268	NPC477177
Remote Similarity	0.6268	NPC315126
Remote Similarity	0.6241	NPC319232
Remote Similarity	0.6241	NPC24370
Remote Similarity	0.6224	NPC477630
Remote Similarity	0.6224	NPC477635
Remote Similarity	0.6221	NPC143325
Remote Similarity	0.6212	NPC323927
Remote Similarity	0.6198	NPC473376
Remote Similarity	0.6182	NPC153467
Remote Similarity	0.618	NPC242923
Remote Similarity	0.618	NPC320968
Remote Similarity	0.6165	NPC323752
Remote Similarity	0.6159	NPC323244
Remote Similarity	0.6154	NPC324815
Remote Similarity	0.6148	NPC36405
Remote Similarity	0.6145	NPC469308
Remote Similarity	0.6136	NPC314930
Remote Similarity	0.6136	NPC214827
Remote Similarity	0.613	NPC74619
Remote Similarity	0.6129	NPC328924
Remote Similarity	0.6119	NPC477418
Remote Similarity	0.6119	NPC477420
Remote Similarity	0.6115	NPC326363
Remote Similarity	0.6115	NPC116622
Remote Similarity	0.6111	NPC315411
Remote Similarity	0.6101	NPC107160
Remote Similarity	0.6095	NPC474896
Remote Similarity	0.6093	NPC21461
Remote Similarity	0.6093	NPC160666
Remote Similarity	0.6092	NPC473640
Remote Similarity	0.609	NPC243850
Remote Similarity	0.6085	NPC325976
Remote Similarity	0.6084	NPC475506
Remote Similarity	0.6081	NPC242872
Remote Similarity	0.6081	NPC263117
Remote Similarity	0.6081	NPC125181
Remote Similarity	0.6073	NPC31097
Remote Similarity	0.6073	NPC155444
Remote Similarity	0.6071	NPC475196
Remote Similarity	0.607	NPC329961
Remote Similarity	0.6067	NPC475024
Remote Similarity	0.6061	NPC155143
Remote Similarity	0.6061	NPC476874
Remote Similarity	0.6058	NPC272174
Remote Similarity	0.6045	NPC162860
Remote Similarity	0.6042	NPC15801
Remote Similarity	0.6037	NPC251036
Remote Similarity	0.6034	NPC14812
Remote Similarity	0.6031	NPC102008
Remote Similarity	0.603	NPC54420
Remote Similarity	0.6029	NPC470731
Remote Similarity	0.6029	NPC470732
Remote Similarity	0.6022	NPC250178
Remote Similarity	0.6022	NPC33949
Remote Similarity	0.6022	NPC56109
Remote Similarity	0.6022	NPC191382
Remote Similarity	0.6019	NPC315061
Remote Similarity	0.6015	NPC282247
Remote Similarity	0.6014	NPC327095
Remote Similarity	0.6014	NPC312942
Remote Similarity	0.6008	NPC100321
Remote Similarity	0.6008	NPC313421
Remote Similarity	0.6008	NPC293917
Remote Similarity	0.6008	NPC122427
Remote Similarity	0.6007	NPC238945
Remote Similarity	0.6	NPC54981
Remote Similarity	0.6	NPC182507
Remote Similarity	0.6	NPC82370
Remote Similarity	0.5993	NPC476817
Remote Similarity	0.5993	NPC40455
Remote Similarity	0.5979	NPC315893
Remote Similarity	0.5979	NPC313587
Remote Similarity	0.5979	NPC316110
Remote Similarity	0.5977	NPC475774
Remote Similarity	0.597	NPC171317
Remote Similarity	0.597	NPC239954
Remote Similarity	0.5969	NPC472289
Remote Similarity	0.5969	NPC213629
Remote Similarity	0.5964	NPC313804
Remote Similarity	0.5964	NPC315804
Remote Similarity	0.5962	NPC165538
Remote Similarity	0.5956	NPC317752
Remote Similarity	0.5939	NPC198673
Remote Similarity	0.5938	NPC316756
Remote Similarity	0.5936	NPC180504
Remote Similarity	0.5935	NPC229893
Remote Similarity	0.5933	NPC277350
Remote Similarity	0.5929	NPC476491
Remote Similarity	0.5926	NPC14877
Remote Similarity	0.5926	NPC145178
Remote Similarity	0.5926	NPC107077
Remote Similarity	0.5926	NPC475350
Remote Similarity	0.5926	NPC223791
Remote Similarity	0.5922	NPC315062
Remote Similarity	0.5919	NPC318299
Remote Similarity	0.5916	NPC106235
Remote Similarity	0.5916	NPC239660
Remote Similarity	0.5915	NPC316411
Remote Similarity	0.5914	NPC280290
Remote Similarity	0.5914	NPC474196
Remote Similarity	0.5912	NPC170114
Remote Similarity	0.5909	NPC212213
Remote Similarity	0.5909	NPC168911
Remote Similarity	0.5907	NPC321708
Remote Similarity	0.5906	NPC75609
Remote Similarity	0.5906	NPC308906
Remote Similarity	0.5906	NPC140284
Remote Similarity	0.5893	NPC103687
Remote Similarity	0.5893	NPC132631
Remote Similarity	0.5891	NPC472285
Remote Similarity	0.5891	NPC94752
Remote Similarity	0.5891	NPC477114
Remote Similarity	0.5889	NPC71238
Remote Similarity	0.5882	NPC477107
Remote Similarity	0.5882	NPC477108
Remote Similarity	0.5882	NPC477109
Remote Similarity	0.588	NPC141053
Remote Similarity	0.5878	NPC63109
Remote Similarity	0.5877	NPC470900
Remote Similarity	0.5876	NPC470549
Remote Similarity	0.5873	NPC216507
Remote Similarity	0.5872	NPC186351
Remote Similarity	0.5871	NPC197881
Remote Similarity	0.5871	NPC272483
Remote Similarity	0.5866	NPC267853
Remote Similarity	0.5863	NPC472789
Remote Similarity	0.5862	NPC117244
Remote Similarity	0.5862	NPC473763
Remote Similarity	0.5861	NPC118940
Remote Similarity	0.5857	NPC313884
Remote Similarity	0.5857	NPC98371
Remote Similarity	0.5856	NPC115282
Remote Similarity	0.5855	NPC62995
Remote Similarity	0.5855	NPC472027
Remote Similarity	0.5851	NPC314954
Remote Similarity	0.585	NPC469938
Remote Similarity	0.5848	NPC17487
Remote Similarity	0.5848	NPC201831
Remote Similarity	0.5846	NPC123839
Remote Similarity	0.5845	NPC244897

Drug Structure

NPD7929 OpenBabel08211712032D 53 57 0 0 1 0 0 0 0 0999 V2000 1.7204 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1223 3.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3841 -1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -4.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7684 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4532 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -0.8790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3044 2.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3841 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -2.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -2.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0721 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -1.7768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2542 -5.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -1.9823 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0863 -3.5638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 2.6220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 -0.8253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 0.6576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.5066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 0.8397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 1.4527 0.0000 N 0 3 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 -8.0333 0.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -2.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 1.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 0.0748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3872 2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 39 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 24 2 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 13 40 2 0 0 0 0 14 27 2 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 15 38 3 0 0 0 0 16 31 1 0 0 0 0 16 39 1 0 0 0 0 17 26 1 0 0 0 0 17 49 1 0 0 0 0 18 30 2 0 0 0 0 18 51 1 0 0 0 0 19 45 1 0 0 0 0 20 41 2 0 0 0 0 20 44 1 0 0 0 0 21 44 2 0 0 0 0 21 45 1 0 0 0 0 22 1 1 1 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 23 44 1 0 0 0 0 23 50 1 0 0 0 0 25 30 1 0 0 0 0 26 32 2 0 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 37 1 0 0 0 0 30 42 1 0 0 0 0 31 46 2 0 0 0 0 31 49 1 0 0 0 0 32 40 1 0 0 0 0 32 43 1 0 0 0 0 33 42 2 0 0 0 0 33 51 1 0 0 0 0 34 43 1 0 0 0 0 34 47 2 0 0 0 0 34 50 1 0 0 0 0 35 19 1 6 0 0 0 35 48 1 0 0 0 0 39 52 1 0 0 0 0 41 45 1 0 0 0 0 48 53 1 0 0 0 0 M CHG 1 44 1 M END $$$$

External Identifiers

TTD
DrugBank	DB06636
ChEMBL	CHEMBL1183349
IUPHAR/BPS
PharmaGKB
KEGG Drug	D10643
PubChem CID
ChEBI	85978
CAS Number	742049-41-8

Drug Properties

Molecular Weight	717.24
ALogP	-0.554
MLogP	3.55
XLogP	5.164
HDA	12
HBD	2
Rotatable Bonds	23
TPSA	187.61
RO5 Violation	3