NPASS drugs

Drug Information

Drug ID:	NPD4298
Drug Name:
Molecular Formula:	C21H12F6N4
Canonical SMILES:	FC(c1ccc(cc1)Nc1ncnc2c1ccc(c2)c1cnccc1C(F)(F)F)(F)F
Standard InCHI:	InChI=1S/C21H12F6N4/c22-20(23,24)13-2-4-14(5-3-13)31-19-15-6-1-12(9-18(15)29-11-30-19)16-10-28-8-7-17(16)21(25,26)27/h1-11H,(H,29,30,31)
Standard InCHIKey:	LJYSWMNKRHYTHY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4298

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	1085
0.1-0.2	11290
0.2-0.3	13043
0.3-0.4	2504
0.4-0.5	1372
0.5-0.6	1121
0.6-0.7	418
0.7-0.8	57
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	0.7771	NPC44773
Intermediate Similarity	0.7771	NPC215584
Intermediate Similarity	0.768	NPC317054
Intermediate Similarity	0.7569	NPC201634
Intermediate Similarity	0.7545	NPC314102
Intermediate Similarity	0.7545	NPC251722
Intermediate Similarity	0.7528	NPC470203
Intermediate Similarity	0.75	NPC169433
Intermediate Similarity	0.7486	NPC297034
Intermediate Similarity	0.7472	NPC470204
Intermediate Similarity	0.7429	NPC470233
Intermediate Similarity	0.7389	NPC317105
Intermediate Similarity	0.7386	NPC325903
Intermediate Similarity	0.7374	NPC122141
Intermediate Similarity	0.7345	NPC476219
Intermediate Similarity	0.7341	NPC86288
Intermediate Similarity	0.7318	NPC56765
Intermediate Similarity	0.7299	NPC288838
Intermediate Similarity	0.7299	NPC143872
Intermediate Similarity	0.7289	NPC282398
Intermediate Similarity	0.7273	NPC469308
Intermediate Similarity	0.7238	NPC225018
Intermediate Similarity	0.7211	NPC467063
Intermediate Similarity	0.72	NPC63545
Intermediate Similarity	0.7198	NPC90723
Intermediate Similarity	0.7175	NPC53947
Intermediate Similarity	0.7175	NPC40070
Intermediate Similarity	0.7166	NPC280852
Intermediate Similarity	0.7159	NPC201380
Intermediate Similarity	0.7159	NPC469811
Intermediate Similarity	0.7159	NPC179787
Intermediate Similarity	0.7143	NPC101165
Intermediate Similarity	0.7135	NPC105127
Intermediate Similarity	0.7127	NPC206819
Intermediate Similarity	0.7127	NPC318065
Intermediate Similarity	0.7119	NPC321911
Intermediate Similarity	0.7112	NPC471579
Intermediate Similarity	0.7095	NPC138842
Intermediate Similarity	0.7076	NPC96102
Intermediate Similarity	0.7075	NPC130570
Intermediate Similarity	0.7073	NPC46358
Intermediate Similarity	0.7072	NPC216643
Intermediate Similarity	0.7072	NPC286427
Intermediate Similarity	0.7056	NPC476297
Intermediate Similarity	0.7052	NPC110126
Intermediate Similarity	0.7045	NPC204141
Intermediate Similarity	0.7035	NPC84911
Intermediate Similarity	0.7033	NPC41257
Intermediate Similarity	0.7033	NPC300238
Intermediate Similarity	0.7016	NPC307191
Intermediate Similarity	0.7011	NPC469768
Intermediate Similarity	0.7011	NPC469784
Intermediate Similarity	0.7011	NPC469783
Intermediate Similarity	0.7011	NPC469761
Intermediate Similarity	0.7011	NPC469779
Intermediate Similarity	0.7011	NPC469780
Intermediate Similarity	0.7011	NPC469767
Remote Similarity	0.6988	NPC146373
Remote Similarity	0.6988	NPC245244
Remote Similarity	0.6988	NPC166424
Remote Similarity	0.6978	NPC193740
Remote Similarity	0.6978	NPC167635
Remote Similarity	0.6977	NPC261195
Remote Similarity	0.6977	NPC29886
Remote Similarity	0.6976	NPC116555
Remote Similarity	0.6971	NPC469766
Remote Similarity	0.6961	NPC120070
Remote Similarity	0.6954	NPC73767
Remote Similarity	0.6952	NPC267811
Remote Similarity	0.6947	NPC237188
Remote Similarity	0.6943	NPC108011
Remote Similarity	0.694	NPC135141
Remote Similarity	0.694	NPC92796
Remote Similarity	0.6935	NPC49217
Remote Similarity	0.6923	NPC471603
Remote Similarity	0.6923	NPC476464
Remote Similarity	0.6923	NPC254762
Remote Similarity	0.6914	NPC284635
Remote Similarity	0.6914	NPC279081
Remote Similarity	0.6902	NPC229173
Remote Similarity	0.6889	NPC33421
Remote Similarity	0.6888	NPC472289
Remote Similarity	0.6885	NPC236711
Remote Similarity	0.6872	NPC114209
Remote Similarity	0.6872	NPC21605
Remote Similarity	0.6859	NPC157583
Remote Similarity	0.6857	NPC312092
Remote Similarity	0.6857	NPC88097
Remote Similarity	0.6853	NPC231536
Remote Similarity	0.6842	NPC82295
Remote Similarity	0.6839	NPC125746
Remote Similarity	0.6836	NPC190296
Remote Similarity	0.6831	NPC51054
Remote Similarity	0.6826	NPC122718
Remote Similarity	0.6818	NPC230002
Remote Similarity	0.6802	NPC103119
Remote Similarity	0.6791	NPC280864
Remote Similarity	0.6791	NPC17751
Remote Similarity	0.6791	NPC195507
Remote Similarity	0.6791	NPC2165
Remote Similarity	0.6789	NPC477611
Remote Similarity	0.6788	NPC16659
Remote Similarity	0.6784	NPC216550
Remote Similarity	0.6782	NPC34837
Remote Similarity	0.6778	NPC470111
Remote Similarity	0.6772	NPC194411
Remote Similarity	0.6768	NPC54102
Remote Similarity	0.6768	NPC162689
Remote Similarity	0.6768	NPC91958
Remote Similarity	0.676	NPC314372
Remote Similarity	0.676	NPC159856
Remote Similarity	0.6757	NPC475990
Remote Similarity	0.6757	NPC221786
Remote Similarity	0.6757	NPC474880
Remote Similarity	0.6746	NPC147810
Remote Similarity	0.6743	NPC150259
Remote Similarity	0.6742	NPC20144
Remote Similarity	0.6738	NPC478184
Remote Similarity	0.6736	NPC265710
Remote Similarity	0.6724	NPC198988
Remote Similarity	0.6723	NPC115611
Remote Similarity	0.6723	NPC59084
Remote Similarity	0.6705	NPC473930
Remote Similarity	0.6703	NPC24678
Remote Similarity	0.6703	NPC105818
Remote Similarity	0.6702	NPC274229
Remote Similarity	0.6702	NPC208060
Remote Similarity	0.67	NPC272458
Remote Similarity	0.6686	NPC325252
Remote Similarity	0.6686	NPC69914
Remote Similarity	0.6685	NPC471957
Remote Similarity	0.6685	NPC473868
Remote Similarity	0.6685	NPC63157
Remote Similarity	0.6684	NPC59269
Remote Similarity	0.6684	NPC474897
Remote Similarity	0.6684	NPC473380
Remote Similarity	0.6684	NPC240088
Remote Similarity	0.6684	NPC164664
Remote Similarity	0.6683	NPC175916
Remote Similarity	0.6667	NPC37423
Remote Similarity	0.6667	NPC275305
Remote Similarity	0.6651	NPC66699
Remote Similarity	0.6649	NPC215795
Remote Similarity	0.6649	NPC176199
Remote Similarity	0.6649	NPC82331
Remote Similarity	0.6647	NPC471322
Remote Similarity	0.6647	NPC179365
Remote Similarity	0.6647	NPC250361
Remote Similarity	0.6632	NPC63751
Remote Similarity	0.6632	NPC474958
Remote Similarity	0.663	NPC469760
Remote Similarity	0.663	NPC469765
Remote Similarity	0.663	NPC259644
Remote Similarity	0.663	NPC73952
Remote Similarity	0.663	NPC469786
Remote Similarity	0.663	NPC25008
Remote Similarity	0.663	NPC469763
Remote Similarity	0.6629	NPC2949
Remote Similarity	0.6628	NPC476131
Remote Similarity	0.6627	NPC27740
Remote Similarity	0.6627	NPC476322
Remote Similarity	0.6606	NPC116622
Remote Similarity	0.6601	NPC128244
Remote Similarity	0.6598	NPC68354
Remote Similarity	0.6597	NPC97343
Remote Similarity	0.6596	NPC478185
Remote Similarity	0.6595	NPC212376
Remote Similarity	0.6595	NPC80597
Remote Similarity	0.6595	NPC211572
Remote Similarity	0.6595	NPC75540
Remote Similarity	0.6595	NPC70922
Remote Similarity	0.659	NPC22079
Remote Similarity	0.6587	NPC215519
Remote Similarity	0.6585	NPC84268
Remote Similarity	0.6582	NPC477891
Remote Similarity	0.6579	NPC56233
Remote Similarity	0.6578	NPC293487
Remote Similarity	0.6576	NPC216713
Remote Similarity	0.6576	NPC470823
Remote Similarity	0.657	NPC473762
Remote Similarity	0.6569	NPC167710
Remote Similarity	0.6566	NPC15102
Remote Similarity	0.6566	NPC308931
Remote Similarity	0.6566	NPC99939
Remote Similarity	0.6566	NPC143603
Remote Similarity	0.6561	NPC478182
Remote Similarity	0.6561	NPC247987
Remote Similarity	0.6559	NPC469785
Remote Similarity	0.6558	NPC173344
Remote Similarity	0.6557	NPC124636
Remote Similarity	0.6552	NPC475450
Remote Similarity	0.655	NPC255909
Remote Similarity	0.6547	NPC267078
Remote Similarity	0.6547	NPC935
Remote Similarity	0.6545	NPC132631
Remote Similarity	0.6545	NPC148140
Remote Similarity	0.6545	NPC103687
Remote Similarity	0.6541	NPC141926
Remote Similarity	0.6541	NPC200214
Remote Similarity	0.6537	NPC265576

Drug Structure

NPD4298 OpenBabel08211705262D 32 35 0 0 0 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 28 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 28 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 29 1 0 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000178
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603682
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.10
ALogP	1.7758
MLogP	2.67
XLogP	7.085
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	50.7
RO5 Violation	1