NPASS drugs

Drug Information

Drug ID:	NPD3313
Drug Name:	Jnj-39393406
Molecular Formula:	C19H18F2N6O3
Canonical SMILES:	O=C(N(C)C)CCn1[nH]c(=Nc2ccc3c(c2)OC(O3)(F)F)nc1c1ccncc1
Standard InCHI:	InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)
Standard InCHIKey:	IURMHZBQEYNQOH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3313

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	450
0.1-0.2	5929
0.2-0.3	7166
0.3-0.4	11054
0.4-0.5	3666
0.5-0.6	2280
0.6-0.7	337
0.7-0.8	8
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	0.713	NPC477019
Intermediate Similarity	0.7085	NPC202768
Intermediate Similarity	0.7085	NPC53069
Intermediate Similarity	0.7085	NPC296482
Intermediate Similarity	0.7049	NPC303374
Intermediate Similarity	0.7014	NPC313189
Intermediate Similarity	0.7009	NPC171409
Intermediate Similarity	0.7009	NPC96405
Remote Similarity	0.6974	NPC308906
Remote Similarity	0.6972	NPC234197
Remote Similarity	0.6937	NPC135549
Remote Similarity	0.6906	NPC476465
Remote Similarity	0.6884	NPC133140
Remote Similarity	0.6884	NPC195268
Remote Similarity	0.6858	NPC316981
Remote Similarity	0.6847	NPC36229
Remote Similarity	0.6847	NPC16452
Remote Similarity	0.6847	NPC476581
Remote Similarity	0.6828	NPC162530
Remote Similarity	0.6818	NPC315957
Remote Similarity	0.6812	NPC12100
Remote Similarity	0.6804	NPC127085
Remote Similarity	0.68	NPC174672
Remote Similarity	0.6784	NPC251160
Remote Similarity	0.6773	NPC476582
Remote Similarity	0.6773	NPC4071
Remote Similarity	0.6773	NPC476578
Remote Similarity	0.6767	NPC17305
Remote Similarity	0.6736	NPC253675
Remote Similarity	0.6729	NPC204385
Remote Similarity	0.6726	NPC174758
Remote Similarity	0.6721	NPC56271
Remote Similarity	0.6712	NPC31930
Remote Similarity	0.671	NPC23614
Remote Similarity	0.671	NPC100079
Remote Similarity	0.6696	NPC285558
Remote Similarity	0.6695	NPC172222
Remote Similarity	0.6683	NPC258773
Remote Similarity	0.6682	NPC92111
Remote Similarity	0.6681	NPC271215
Remote Similarity	0.6681	NPC82548
Remote Similarity	0.6681	NPC46451
Remote Similarity	0.6681	NPC266931
Remote Similarity	0.6681	NPC149471
Remote Similarity	0.6667	NPC66777
Remote Similarity	0.6667	NPC473513
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6667	NPC242923
Remote Similarity	0.6652	NPC235076
Remote Similarity	0.6638	NPC173080
Remote Similarity	0.6638	NPC202605
Remote Similarity	0.6638	NPC112206
Remote Similarity	0.6637	NPC232727
Remote Similarity	0.6636	NPC76748
Remote Similarity	0.6636	NPC13880
Remote Similarity	0.6624	NPC157931
Remote Similarity	0.6623	NPC188420
Remote Similarity	0.6621	NPC307963
Remote Similarity	0.6592	NPC176538
Remote Similarity	0.6592	NPC121772
Remote Similarity	0.659	NPC296527
Remote Similarity	0.6558	NPC284559
Remote Similarity	0.6553	NPC177404
Remote Similarity	0.6553	NPC60621
Remote Similarity	0.6552	NPC274982
Remote Similarity	0.6552	NPC170114
Remote Similarity	0.655	NPC290689
Remote Similarity	0.6549	NPC210256
Remote Similarity	0.6545	NPC316756
Remote Similarity	0.6542	NPC206201
Remote Similarity	0.6537	NPC236668
Remote Similarity	0.6535	NPC287208
Remote Similarity	0.6524	NPC305984
Remote Similarity	0.6511	NPC128115
Remote Similarity	0.6509	NPC470549
Remote Similarity	0.6509	NPC146976
Remote Similarity	0.649	NPC471614
Remote Similarity	0.6486	NPC194967
Remote Similarity	0.6486	NPC251090
Remote Similarity	0.6483	NPC310118
Remote Similarity	0.6478	NPC167860
Remote Similarity	0.6478	NPC471304
Remote Similarity	0.6478	NPC123976
Remote Similarity	0.6476	NPC476518
Remote Similarity	0.6468	NPC17565
Remote Similarity	0.6463	NPC99891
Remote Similarity	0.646	NPC295898
Remote Similarity	0.6457	NPC267928
Remote Similarity	0.6456	NPC118121
Remote Similarity	0.6452	NPC20249
Remote Similarity	0.645	NPC208284
Remote Similarity	0.6445	NPC121658
Remote Similarity	0.6445	NPC14651
Remote Similarity	0.6444	NPC19872
Remote Similarity	0.6444	NPC329747
Remote Similarity	0.6434	NPC295228
Remote Similarity	0.6432	NPC278525
Remote Similarity	0.6429	NPC122436
Remote Similarity	0.6426	NPC96321
Remote Similarity	0.6426	NPC473041
Remote Similarity	0.6426	NPC204446
Remote Similarity	0.6422	NPC472098
Remote Similarity	0.642	NPC22481
Remote Similarity	0.6417	NPC110151
Remote Similarity	0.6411	NPC471178
Remote Similarity	0.641	NPC148183
Remote Similarity	0.641	NPC152768
Remote Similarity	0.6398	NPC213530
Remote Similarity	0.6398	NPC193267
Remote Similarity	0.6396	NPC84853
Remote Similarity	0.639	NPC314954
Remote Similarity	0.639	NPC311906
Remote Similarity	0.6389	NPC161887
Remote Similarity	0.6388	NPC199277
Remote Similarity	0.6388	NPC135887
Remote Similarity	0.6385	NPC312872
Remote Similarity	0.6375	NPC270515
Remote Similarity	0.6372	NPC329793
Remote Similarity	0.6368	NPC326634
Remote Similarity	0.6367	NPC108342
Remote Similarity	0.6364	NPC469589
Remote Similarity	0.636	NPC65277
Remote Similarity	0.6356	NPC303658
Remote Similarity	0.6352	NPC141053
Remote Similarity	0.6352	NPC26679
Remote Similarity	0.6349	NPC187145
Remote Similarity	0.6349	NPC257851
Remote Similarity	0.6346	NPC285635
Remote Similarity	0.6341	NPC26872
Remote Similarity	0.6341	NPC189903
Remote Similarity	0.6341	NPC182907
Remote Similarity	0.634	NPC288349
Remote Similarity	0.6339	NPC242209
Remote Similarity	0.6338	NPC111624
Remote Similarity	0.6337	NPC260434
Remote Similarity	0.6336	NPC11464
Remote Similarity	0.6332	NPC118832
Remote Similarity	0.6332	NPC165349
Remote Similarity	0.6332	NPC47059
Remote Similarity	0.6332	NPC329708
Remote Similarity	0.6332	NPC264166
Remote Similarity	0.6332	NPC274291
Remote Similarity	0.633	NPC84478
Remote Similarity	0.6327	NPC287437
Remote Similarity	0.6325	NPC469592
Remote Similarity	0.6325	NPC478074
Remote Similarity	0.6325	NPC471080
Remote Similarity	0.6325	NPC476287
Remote Similarity	0.6323	NPC106937
Remote Similarity	0.632	NPC475910
Remote Similarity	0.6316	NPC471177
Remote Similarity	0.6316	NPC124542
Remote Similarity	0.6316	NPC101350
Remote Similarity	0.6316	NPC59779
Remote Similarity	0.6316	NPC166722
Remote Similarity	0.6303	NPC472099
Remote Similarity	0.6303	NPC54066
Remote Similarity	0.6293	NPC185782
Remote Similarity	0.6288	NPC245816
Remote Similarity	0.6288	NPC200836
Remote Similarity	0.6288	NPC475774
Remote Similarity	0.6288	NPC476138
Remote Similarity	0.6287	NPC473822
Remote Similarity	0.6287	NPC467439
Remote Similarity	0.6286	NPC180504
Remote Similarity	0.6285	NPC26543
Remote Similarity	0.6284	NPC176127
Remote Similarity	0.6282	NPC264176
Remote Similarity	0.6277	NPC193238
Remote Similarity	0.6275	NPC184680
Remote Similarity	0.6275	NPC235685
Remote Similarity	0.6261	NPC168209
Remote Similarity	0.6261	NPC471593
Remote Similarity	0.6256	NPC187558
Remote Similarity	0.6255	NPC246381
Remote Similarity	0.6255	NPC472434
Remote Similarity	0.625	NPC26850
Remote Similarity	0.625	NPC280272
Remote Similarity	0.625	NPC210434
Remote Similarity	0.625	NPC226202
Remote Similarity	0.625	NPC470785
Remote Similarity	0.6244	NPC46580
Remote Similarity	0.624	NPC214980
Remote Similarity	0.6239	NPC266551
Remote Similarity	0.6239	NPC219963
Remote Similarity	0.6239	NPC77555
Remote Similarity	0.6238	NPC471323
Remote Similarity	0.6234	NPC323345
Remote Similarity	0.6234	NPC174049
Remote Similarity	0.6234	NPC470164
Remote Similarity	0.6234	NPC472111
Remote Similarity	0.6218	NPC264285
Remote Similarity	0.6218	NPC469594
Remote Similarity	0.6217	NPC53144
Remote Similarity	0.6215	NPC477806
Remote Similarity	0.6215	NPC477795
Remote Similarity	0.6215	NPC477796
Remote Similarity	0.6215	NPC316224
Remote Similarity	0.6215	NPC477805
Remote Similarity	0.6204	NPC201508

Drug Structure

NPD3313 OpenBabel08211703112D 31 34 0 0 0 0 0 0 0 0999 V2000 0.2257 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -1.8841 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 3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0856 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9516 -0.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9516 -1.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.7406 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 2.8025 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 0.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 -1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 26 1 0 0 0 0 16 28 2 0 0 0 0 17 24 2 0 0 0 0 17 27 1 0 0 0 0 18 23 2 3 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000312
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16755766
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.14
ALogP	0.2668
MLogP	2.34
XLogP	2.004
HDA	7
HBD	1
Rotatable Bonds	10
TPSA	91.65
RO5 Violation	0