NPASS drugs

Drug Information

Drug ID:	NPD3015
Drug Name:	FK-613
Molecular Formula:	C18H22N4O2S2
Canonical SMILES:	CS(=O)(=O)Nc1scc(n1)CN1CCC(CC1)c1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C18H22N4O2S2/c1-26(23,24)21-18-20-14(12-25-18)11-22-8-6-13(7-9-22)16-10-19-17-5-3-2-4-15(16)17/h2-5,10,12-13,19H,6-9,11H2,1H3,(H,20,21)
Standard InCHIKey:	XLFASBVDVQTBES-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3015

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	824
0.1-0.2	11137
0.2-0.3	13360
0.3-0.4	2488
0.4-0.5	1377
0.5-0.6	1070
0.6-0.7	551
0.7-0.8	82
0.8-0.85	1
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	0.8128	NPC164228
Intermediate Similarity	0.768	NPC470823
Intermediate Similarity	0.7676	NPC470203
Intermediate Similarity	0.7624	NPC53947
Intermediate Similarity	0.7622	NPC470204
Intermediate Similarity	0.7586	NPC469308
Intermediate Similarity	0.7582	NPC216713
Intermediate Similarity	0.7473	NPC321911
Intermediate Similarity	0.7459	NPC288838
Intermediate Similarity	0.7446	NPC200214
Intermediate Similarity	0.7433	NPC122141
Intermediate Similarity	0.7418	NPC469811
Intermediate Similarity	0.7418	NPC179787
Intermediate Similarity	0.7418	NPC471957
Intermediate Similarity	0.7418	NPC201380
Intermediate Similarity	0.7409	NPC280852
Intermediate Similarity	0.7385	NPC16659
Intermediate Similarity	0.7371	NPC248454
Intermediate Similarity	0.7363	NPC63545
Intermediate Similarity	0.7354	NPC317105
Intermediate Similarity	0.7351	NPC325903
Intermediate Similarity	0.7345	NPC39092
Intermediate Similarity	0.7337	NPC148592
Intermediate Similarity	0.7333	NPC265710
Intermediate Similarity	0.7326	NPC216643
Intermediate Similarity	0.7318	NPC73767
Intermediate Similarity	0.7297	NPC470233
Intermediate Similarity	0.7287	NPC92796
Intermediate Similarity	0.7287	NPC135141
Intermediate Similarity	0.7278	NPC469780
Intermediate Similarity	0.7278	NPC469768
Intermediate Similarity	0.7278	NPC469767
Intermediate Similarity	0.7278	NPC469784
Intermediate Similarity	0.7278	NPC469761
Intermediate Similarity	0.7278	NPC469783
Intermediate Similarity	0.7278	NPC469779
Intermediate Similarity	0.7268	NPC143872
Intermediate Similarity	0.7238	NPC469766
Intermediate Similarity	0.7234	NPC236711
Intermediate Similarity	0.723	NPC110602
Intermediate Similarity	0.723	NPC31385
Intermediate Similarity	0.723	NPC75726
Intermediate Similarity	0.7222	NPC163055
Intermediate Similarity	0.7222	NPC110126
Intermediate Similarity	0.7213	NPC204141
Intermediate Similarity	0.7207	NPC84911
Intermediate Similarity	0.7196	NPC475990
Intermediate Similarity	0.7196	NPC56765
Intermediate Similarity	0.7196	NPC221786
Intermediate Similarity	0.7196	NPC474880
Intermediate Similarity	0.7194	NPC473380
Intermediate Similarity	0.7194	NPC240088
Intermediate Similarity	0.7188	NPC49217
Intermediate Similarity	0.7172	NPC307191
Intermediate Similarity	0.7158	NPC229173
Intermediate Similarity	0.7151	NPC96102
Intermediate Similarity	0.7151	NPC29886
Intermediate Similarity	0.7151	NPC261195
Intermediate Similarity	0.7136	NPC147810
Intermediate Similarity	0.7128	NPC476219
Intermediate Similarity	0.7128	NPC476297
Intermediate Similarity	0.7122	NPC294693
Intermediate Similarity	0.712	NPC314372
Intermediate Similarity	0.712	NPC225018
Intermediate Similarity	0.7111	NPC105127
Intermediate Similarity	0.7104	NPC190296
Intermediate Similarity	0.7097	NPC173344
Intermediate Similarity	0.7095	NPC198988
Intermediate Similarity	0.7092	NPC317054
Intermediate Similarity	0.7083	NPC90723
Intermediate Similarity	0.7064	NPC149014
Intermediate Similarity	0.7059	NPC24678
Intermediate Similarity	0.7059	NPC105818
Intermediate Similarity	0.7056	NPC325252
Intermediate Similarity	0.7056	NPC474958
Intermediate Similarity	0.7043	NPC470111
Intermediate Similarity	0.7041	NPC477611
Intermediate Similarity	0.7026	NPC91895
Intermediate Similarity	0.702	NPC59269
Intermediate Similarity	0.7016	NPC474791
Intermediate Similarity	0.7016	NPC206819
Intermediate Similarity	0.7016	NPC318065
Intermediate Similarity	0.7	NPC77022
Remote Similarity	0.6995	NPC115611
Remote Similarity	0.6995	NPC59084
Remote Similarity	0.6995	NPC279081
Remote Similarity	0.699	NPC82331
Remote Similarity	0.6984	NPC469763
Remote Similarity	0.6984	NPC259644
Remote Similarity	0.6984	NPC73952
Remote Similarity	0.6984	NPC469765
Remote Similarity	0.6984	NPC25008
Remote Similarity	0.6984	NPC469760
Remote Similarity	0.6984	NPC469786
Remote Similarity	0.6979	NPC215584
Remote Similarity	0.6979	NPC44773
Remote Similarity	0.6972	NPC470731
Remote Similarity	0.6972	NPC470732
Remote Similarity	0.6968	NPC216221
Remote Similarity	0.6968	NPC40070
Remote Similarity	0.6963	NPC286427
Remote Similarity	0.6957	NPC63157
Remote Similarity	0.6957	NPC473868
Remote Similarity	0.6947	NPC75540
Remote Similarity	0.6947	NPC80597
Remote Similarity	0.6947	NPC70922
Remote Similarity	0.6947	NPC211572
Remote Similarity	0.6947	NPC212376
Remote Similarity	0.694	NPC88097
Remote Similarity	0.6939	NPC474897
Remote Similarity	0.6935	NPC159856
Remote Similarity	0.6931	NPC108011
Remote Similarity	0.6927	NPC231536
Remote Similarity	0.6927	NPC41257
Remote Similarity	0.6927	NPC82295
Remote Similarity	0.6923	NPC474561
Remote Similarity	0.6923	NPC49954
Remote Similarity	0.6923	NPC160105
Remote Similarity	0.6902	NPC2949
Remote Similarity	0.6902	NPC230002
Remote Similarity	0.6897	NPC308931
Remote Similarity	0.6897	NPC15102
Remote Similarity	0.6897	NPC99939
Remote Similarity	0.6895	NPC161108
Remote Similarity	0.689	NPC272483
Remote Similarity	0.6886	NPC63279
Remote Similarity	0.6884	NPC116555
Remote Similarity	0.6878	NPC213629
Remote Similarity	0.6875	NPC19170
Remote Similarity	0.6875	NPC469762
Remote Similarity	0.6875	NPC469897
Remote Similarity	0.6872	NPC274229
Remote Similarity	0.6866	NPC314919
Remote Similarity	0.6863	NPC94752
Remote Similarity	0.6856	NPC297642
Remote Similarity	0.6853	NPC194411
Remote Similarity	0.6853	NPC97343
Remote Similarity	0.6845	NPC470440
Remote Similarity	0.6845	NPC285731
Remote Similarity	0.6844	NPC153467
Remote Similarity	0.6831	NPC125746
Remote Similarity	0.6831	NPC314102
Remote Similarity	0.6831	NPC251722
Remote Similarity	0.6823	NPC469785
Remote Similarity	0.6821	NPC311276
Remote Similarity	0.6802	NPC63751
Remote Similarity	0.6786	NPC17751
Remote Similarity	0.6786	NPC280864
Remote Similarity	0.6784	NPC314603
Remote Similarity	0.6784	NPC297862
Remote Similarity	0.6776	NPC218268
Remote Similarity	0.6772	NPC21605
Remote Similarity	0.6771	NPC34844
Remote Similarity	0.6769	NPC282231
Remote Similarity	0.6766	NPC68354
Remote Similarity	0.6765	NPC228835
Remote Similarity	0.675	NPC275305
Remote Similarity	0.675	NPC37423
Remote Similarity	0.6748	NPC17059
Remote Similarity	0.6746	NPC188821
Remote Similarity	0.6746	NPC474180
Remote Similarity	0.6744	NPC473376
Remote Similarity	0.6739	NPC150259
Remote Similarity	0.6735	NPC40779
Remote Similarity	0.6735	NPC247987
Remote Similarity	0.6735	NPC478182
Remote Similarity	0.6733	NPC11126
Remote Similarity	0.6732	NPC49051
Remote Similarity	0.6719	NPC141926
Remote Similarity	0.6718	NPC279918
Remote Similarity	0.6717	NPC201700
Remote Similarity	0.6715	NPC321708
Remote Similarity	0.6702	NPC33421
Remote Similarity	0.67	NPC161861
Remote Similarity	0.6699	NPC316359
Remote Similarity	0.6699	NPC315617
Remote Similarity	0.6698	NPC317701
Remote Similarity	0.6696	NPC165743
Remote Similarity	0.6685	NPC22079
Remote Similarity	0.6683	NPC472294
Remote Similarity	0.6683	NPC284775
Remote Similarity	0.6667	NPC326422
Remote Similarity	0.6667	NPC471579
Remote Similarity	0.6667	NPC191415
Remote Similarity	0.6651	NPC66699
Remote Similarity	0.665	NPC215795
Remote Similarity	0.665	NPC271797
Remote Similarity	0.665	NPC478184
Remote Similarity	0.665	NPC194640
Remote Similarity	0.665	NPC21174
Remote Similarity	0.665	NPC176199
Remote Similarity	0.6648	NPC475450
Remote Similarity	0.662	NPC474389
Remote Similarity	0.662	NPC265576
Remote Similarity	0.662	NPC171317
Remote Similarity	0.662	NPC473640
Remote Similarity	0.6619	NPC314058
Remote Similarity	0.6619	NPC316018
Remote Similarity	0.6609	NPC470729
Remote Similarity	0.6609	NPC470730

Drug Structure

NPD3015 OpenBabel08211702562D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7071 1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6207 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7252 3.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7512 4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 4.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 3.6160 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 -5.3390 3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 4.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9162 3.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8117 4.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 3.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5548 5.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 23 26 2 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014482
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.12
ALogP	-1.4981
MLogP	2.56
XLogP	2.771
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	114.71
RO5 Violation	0