NPASS drugs

Drug Information

Drug ID:	NPD4856
Drug Name:	Isavuconazole
Molecular Formula:	C22H17F2N5OS
Canonical SMILES:	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1cncn1)O)C
Standard InCHI:	InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
Standard InCHIKey:	DDFOUSQFMYRUQK-RCDICMHDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4856

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	570
0.1-0.2	4611
0.2-0.3	13765
0.3-0.4	8418
0.4-0.5	1985
0.5-0.6	1479
0.6-0.7	62
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	0.6967	NPC39092
Remote Similarity	0.6667	NPC49051
Remote Similarity	0.6636	NPC249662
Remote Similarity	0.6462	NPC41982
Remote Similarity	0.6414	NPC471603
Remote Similarity	0.6407	NPC469308
Remote Similarity	0.6402	NPC62995
Remote Similarity	0.6382	NPC315822
Remote Similarity	0.6356	NPC472289
Remote Similarity	0.6352	NPC130570
Remote Similarity	0.6335	NPC164228
Remote Similarity	0.6313	NPC164664
Remote Similarity	0.6311	NPC254762
Remote Similarity	0.6301	NPC153467
Remote Similarity	0.6239	NPC476103
Remote Similarity	0.6216	NPC478030
Remote Similarity	0.621	NPC476686
Remote Similarity	0.621	NPC476688
Remote Similarity	0.621	NPC105758
Remote Similarity	0.6182	NPC208060
Remote Similarity	0.6171	NPC248454
Remote Similarity	0.6171	NPC161242
Remote Similarity	0.6161	NPC477891
Remote Similarity	0.615	NPC15102
Remote Similarity	0.6147	NPC49217
Remote Similarity	0.614	NPC135141
Remote Similarity	0.614	NPC92796
Remote Similarity	0.6138	NPC216221
Remote Similarity	0.6119	NPC278874
Remote Similarity	0.6116	NPC282247
Remote Similarity	0.6116	NPC25316
Remote Similarity	0.6116	NPC263485
Remote Similarity	0.6116	NPC229160
Remote Similarity	0.6111	NPC131718
Remote Similarity	0.6109	NPC313791
Remote Similarity	0.6107	NPC79386
Remote Similarity	0.6099	NPC475534
Remote Similarity	0.6099	NPC59269
Remote Similarity	0.6099	NPC476080
Remote Similarity	0.6098	NPC77022
Remote Similarity	0.6089	NPC144114
Remote Similarity	0.6076	NPC475774
Remote Similarity	0.6071	NPC475330
Remote Similarity	0.6062	NPC48938
Remote Similarity	0.6062	NPC163055
Remote Similarity	0.6055	NPC476118
Remote Similarity	0.6054	NPC150048
Remote Similarity	0.6054	NPC203754
Remote Similarity	0.6047	NPC295452
Remote Similarity	0.6047	NPC171393
Remote Similarity	0.6045	NPC24990
Remote Similarity	0.6044	NPC174652
Remote Similarity	0.6026	NPC238242
Remote Similarity	0.6016	NPC149014
Remote Similarity	0.6009	NPC317054
Remote Similarity	0.6009	NPC224632
Remote Similarity	0.6008	NPC110602
Remote Similarity	0.6008	NPC31385
Remote Similarity	0.6008	NPC75726
Remote Similarity	0.6008	NPC138562
Remote Similarity	0.6	NPC188104
Remote Similarity	0.6	NPC102008
Remote Similarity	0.5991	NPC158129
Remote Similarity	0.5982	NPC102423
Remote Similarity	0.5976	NPC173344
Remote Similarity	0.5973	NPC222592
Remote Similarity	0.5973	NPC168486
Remote Similarity	0.5972	NPC141353
Remote Similarity	0.5961	NPC63279
Remote Similarity	0.5959	NPC470549
Remote Similarity	0.5953	NPC161108
Remote Similarity	0.5939	NPC476319
Remote Similarity	0.5938	NPC297642
Remote Similarity	0.5938	NPC469938
Remote Similarity	0.5935	NPC170114
Remote Similarity	0.5923	NPC324149
Remote Similarity	0.5915	NPC242209
Remote Similarity	0.5913	NPC132631
Remote Similarity	0.5913	NPC2497
Remote Similarity	0.5913	NPC103687
Remote Similarity	0.5911	NPC477114
Remote Similarity	0.5909	NPC71238
Remote Similarity	0.5907	NPC216713
Remote Similarity	0.5906	NPC69843
Remote Similarity	0.5902	NPC242923
Remote Similarity	0.59	NPC193761
Remote Similarity	0.5887	NPC477633
Remote Similarity	0.588	NPC469786
Remote Similarity	0.588	NPC469765
Remote Similarity	0.588	NPC25008
Remote Similarity	0.588	NPC469760
Remote Similarity	0.588	NPC73952
Remote Similarity	0.588	NPC259644
Remote Similarity	0.588	NPC473317
Remote Similarity	0.588	NPC469763
Remote Similarity	0.5875	NPC143325
Remote Similarity	0.5865	NPC212213
Remote Similarity	0.5865	NPC153400
Remote Similarity	0.5862	NPC321708
Remote Similarity	0.586	NPC53947
Remote Similarity	0.5856	NPC160105
Remote Similarity	0.5856	NPC474561
Remote Similarity	0.5856	NPC49954
Remote Similarity	0.5855	NPC99666
Remote Similarity	0.5854	NPC477610
Remote Similarity	0.5853	NPC75540
Remote Similarity	0.5853	NPC70922
Remote Similarity	0.5853	NPC80597
Remote Similarity	0.5853	NPC211572
Remote Similarity	0.5853	NPC212376
Remote Similarity	0.5851	NPC470505
Remote Similarity	0.5851	NPC470500
Remote Similarity	0.5847	NPC472193
Remote Similarity	0.5847	NPC476041
Remote Similarity	0.5847	NPC304926
Remote Similarity	0.5844	NPC314957
Remote Similarity	0.5841	NPC134586
Remote Similarity	0.584	NPC272174
Remote Similarity	0.5837	NPC54981
Remote Similarity	0.5837	NPC470889
Remote Similarity	0.5837	NPC329961
Remote Similarity	0.5837	NPC311276
Remote Similarity	0.5837	NPC122427
Remote Similarity	0.583	NPC63751
Remote Similarity	0.5826	NPC472294
Remote Similarity	0.5826	NPC284678
Remote Similarity	0.5824	NPC314056
Remote Similarity	0.5823	NPC272483
Remote Similarity	0.5822	NPC314603
Remote Similarity	0.5817	NPC474896
Remote Similarity	0.5816	NPC303820
Remote Similarity	0.5816	NPC205254
Remote Similarity	0.5816	NPC106771
Remote Similarity	0.5816	NPC23420
Remote Similarity	0.5815	NPC150447
Remote Similarity	0.5815	NPC151939
Remote Similarity	0.5815	NPC211997
Remote Similarity	0.5813	NPC251036
Remote Similarity	0.581	NPC125597
Remote Similarity	0.5805	NPC195314
Remote Similarity	0.5804	NPC156003
Remote Similarity	0.5802	NPC473362
Remote Similarity	0.5802	NPC166492
Remote Similarity	0.5801	NPC96016
Remote Similarity	0.5801	NPC62510
Remote Similarity	0.58	NPC250178
Remote Similarity	0.5799	NPC129721
Remote Similarity	0.5798	NPC474916
Remote Similarity	0.5798	NPC131887
Remote Similarity	0.5798	NPC165743
Remote Similarity	0.5798	NPC265576
Remote Similarity	0.5796	NPC5145
Remote Similarity	0.5794	NPC31097
Remote Similarity	0.5794	NPC230805
Remote Similarity	0.5794	NPC224327
Remote Similarity	0.5792	NPC475935
Remote Similarity	0.5792	NPC52909
Remote Similarity	0.5792	NPC94211
Remote Similarity	0.5789	NPC150259
Remote Similarity	0.5787	NPC105818
Remote Similarity	0.5787	NPC304187
Remote Similarity	0.5787	NPC477166
Remote Similarity	0.5787	NPC24678
Remote Similarity	0.5785	NPC475070
Remote Similarity	0.5785	NPC473376
Remote Similarity	0.5781	NPC116622
Remote Similarity	0.5779	NPC476465
Remote Similarity	0.5778	NPC63109
Remote Similarity	0.5776	NPC94752
Remote Similarity	0.5776	NPC171171
Remote Similarity	0.5774	NPC476167
Remote Similarity	0.5772	NPC82370
Remote Similarity	0.5771	NPC56618
Remote Similarity	0.5769	NPC95783
Remote Similarity	0.5767	NPC471957
Remote Similarity	0.5766	NPC162268
Remote Similarity	0.5764	NPC16659
Remote Similarity	0.5761	NPC478013
Remote Similarity	0.576	NPC477609
Remote Similarity	0.5759	NPC201700
Remote Similarity	0.5758	NPC204717
Remote Similarity	0.5756	NPC74619
Remote Similarity	0.5756	NPC77555
Remote Similarity	0.5756	NPC227582
Remote Similarity	0.5755	NPC313966
Remote Similarity	0.5755	NPC314254
Remote Similarity	0.5753	NPC469785
Remote Similarity	0.5752	NPC34508
Remote Similarity	0.5748	NPC313884
Remote Similarity	0.5748	NPC476818
Remote Similarity	0.5748	NPC98371
Remote Similarity	0.5744	NPC75498
Remote Similarity	0.5743	NPC52764
Remote Similarity	0.5738	NPC323927
Remote Similarity	0.5736	NPC477420
Remote Similarity	0.5736	NPC477418
Remote Similarity	0.5733	NPC163421
Remote Similarity	0.5733	NPC188387
Remote Similarity	0.5733	NPC314002
Remote Similarity	0.5732	NPC192315

Drug Structure

NPD4856 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 1.5886 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6788 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.1303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7119 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2725 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -0.8420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1145 -3.7586 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -1.8142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6457 0.4353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 0.1016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.2209 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 3.4028 -0.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 1.5833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -1.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 15 2 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 25 3 0 0 0 0 10 20 2 0 0 0 0 10 31 1 0 0 0 0 11 29 1 0 0 0 0 12 26 1 0 0 0 0 12 27 2 0 0 0 0 13 26 2 0 0 0 0 13 29 1 0 0 0 0 14 1 1 1 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 21 28 2 0 0 0 0 21 31 1 0 0 0 0 22 11 1 6 0 0 0 22 30 1 0 0 0 0 27 29 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003329
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918485
ChEBI
CAS Number

Drug Properties

Molecular Weight	437.11
ALogP	0.9977
MLogP	2.89
XLogP	4.185
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	115.86
RO5 Violation	0