NPASS drugs

Drug Information

Drug ID:	NPD3228
Drug Name:	Jnj-38877605
Molecular Formula:	C19H13F2N7
Canonical SMILES:	Cn1ncc(c1)c1ccc2n(n1)c(nn2)C(c1ccc2c(c1)cccn2)(F)F
Standard InCHI:	InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
Standard InCHIKey:	JRWCBEOAFGHNNU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3228

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	1123
0.1-0.2	11507
0.2-0.3	13167
0.3-0.4	2278
0.4-0.5	1483
0.5-0.6	1070
0.6-0.7	255
0.7-0.8	7
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	0.7553	NPC471579
Intermediate Similarity	0.746	NPC317054
Intermediate Similarity	0.709	NPC317105
Intermediate Similarity	0.7065	NPC40070
Intermediate Similarity	0.7022	NPC314102
Intermediate Similarity	0.7022	NPC251722
Intermediate Similarity	0.7005	NPC469308
Remote Similarity	0.6984	NPC215584
Remote Similarity	0.6984	NPC44773
Remote Similarity	0.6947	NPC470203
Remote Similarity	0.694	NPC86288
Remote Similarity	0.6935	NPC470233
Remote Similarity	0.6909	NPC130570
Remote Similarity	0.6902	NPC288838
Remote Similarity	0.6895	NPC470204
Remote Similarity	0.6889	NPC169433
Remote Similarity	0.6888	NPC280852
Remote Similarity	0.6882	NPC53947
Remote Similarity	0.6806	NPC122141
Remote Similarity	0.6789	NPC216643
Remote Similarity	0.6772	NPC476219
Remote Similarity	0.6771	NPC225018
Remote Similarity	0.6729	NPC116555
Remote Similarity	0.672	NPC138842
Remote Similarity	0.672	NPC325903
Remote Similarity	0.672	NPC143872
Remote Similarity	0.6716	NPC472289
Remote Similarity	0.6712	NPC267811
Remote Similarity	0.6684	NPC179787
Remote Similarity	0.6684	NPC470111
Remote Similarity	0.6684	NPC201380
Remote Similarity	0.6683	NPC231536
Remote Similarity	0.6667	NPC46358
Remote Similarity	0.6667	NPC297034
Remote Similarity	0.6649	NPC321911
Remote Similarity	0.6648	NPC150259
Remote Similarity	0.6631	NPC63545
Remote Similarity	0.6629	NPC122718
Remote Similarity	0.6606	NPC471603
Remote Similarity	0.6597	NPC120070
Remote Similarity	0.6596	NPC469811
Remote Similarity	0.6582	NPC49217
Remote Similarity	0.658	NPC56765
Remote Similarity	0.658	NPC135141
Remote Similarity	0.658	NPC92796
Remote Similarity	0.6576	NPC110126
Remote Similarity	0.6566	NPC201634
Remote Similarity	0.6564	NPC90723
Remote Similarity	0.6559	NPC20144
Remote Similarity	0.6557	NPC105127
Remote Similarity	0.6557	NPC84911
Remote Similarity	0.6549	NPC132631
Remote Similarity	0.6549	NPC103687
Remote Similarity	0.6546	NPC229173
Remote Similarity	0.6541	NPC469767
Remote Similarity	0.6541	NPC469784
Remote Similarity	0.6541	NPC469768
Remote Similarity	0.6541	NPC469779
Remote Similarity	0.6541	NPC469783
Remote Similarity	0.6541	NPC469780
Remote Similarity	0.6541	NPC469761
Remote Similarity	0.6535	NPC16659
Remote Similarity	0.6517	NPC157583
Remote Similarity	0.651	NPC476297
Remote Similarity	0.6508	NPC21605
Remote Similarity	0.6505	NPC469766
Remote Similarity	0.6503	NPC261195
Remote Similarity	0.6503	NPC96102
Remote Similarity	0.6503	NPC29886
Remote Similarity	0.6502	NPC307191
Remote Similarity	0.6494	NPC215519
Remote Similarity	0.6489	NPC204141
Remote Similarity	0.6486	NPC73767
Remote Similarity	0.6485	NPC265710
Remote Similarity	0.648	NPC478182
Remote Similarity	0.6477	NPC51054
Remote Similarity	0.645	NPC477611
Remote Similarity	0.6447	NPC195507
Remote Similarity	0.6447	NPC2165
Remote Similarity	0.6443	NPC316910
Remote Similarity	0.6443	NPC236711
Remote Similarity	0.6439	NPC108011
Remote Similarity	0.6436	NPC240088
Remote Similarity	0.6436	NPC473380
Remote Similarity	0.6429	NPC478185
Remote Similarity	0.6414	NPC56233
Remote Similarity	0.641	NPC475990
Remote Similarity	0.641	NPC474880
Remote Similarity	0.641	NPC206819
Remote Similarity	0.641	NPC318065
Remote Similarity	0.641	NPC477591
Remote Similarity	0.641	NPC293487
Remote Similarity	0.641	NPC221786
Remote Similarity	0.6409	NPC69914
Remote Similarity	0.6402	NPC285731
Remote Similarity	0.6396	NPC478184
Remote Similarity	0.6383	NPC190296
Remote Similarity	0.6378	NPC125746
Remote Similarity	0.6374	NPC82295
Remote Similarity	0.6374	NPC101165
Remote Similarity	0.6364	NPC265605
Remote Similarity	0.6364	NPC279081
Remote Similarity	0.6364	NPC284635
Remote Similarity	0.6364	NPC48564
Remote Similarity	0.6364	NPC470323
Remote Similarity	0.6364	NPC182570
Remote Similarity	0.6359	NPC286427
Remote Similarity	0.6355	NPC59269
Remote Similarity	0.6354	NPC476131
Remote Similarity	0.635	NPC474897
Remote Similarity	0.6336	NPC267078
Remote Similarity	0.6336	NPC935
Remote Similarity	0.6335	NPC114209
Remote Similarity	0.6332	NPC478183
Remote Similarity	0.6327	NPC41257
Remote Similarity	0.6327	NPC300238
Remote Similarity	0.6319	NPC282398
Remote Similarity	0.6316	NPC314372
Remote Similarity	0.631	NPC104483
Remote Similarity	0.631	NPC88097
Remote Similarity	0.6309	NPC474357
Remote Similarity	0.6309	NPC180504
Remote Similarity	0.6308	NPC476464
Remote Similarity	0.6287	NPC208060
Remote Similarity	0.6286	NPC91958
Remote Similarity	0.6286	NPC54102
Remote Similarity	0.6286	NPC162689
Remote Similarity	0.6284	NPC179365
Remote Similarity	0.6281	NPC17751
Remote Similarity	0.6281	NPC280864
Remote Similarity	0.6278	NPC75999
Remote Similarity	0.6277	NPC59084
Remote Similarity	0.6277	NPC230002
Remote Similarity	0.6277	NPC115611
Remote Similarity	0.6276	NPC129721
Remote Similarity	0.6275	NPC237188
Remote Similarity	0.627	NPC198988
Remote Similarity	0.6269	NPC91895
Remote Similarity	0.6269	NPC164664
Remote Similarity	0.6269	NPC24678
Remote Similarity	0.6269	NPC105818
Remote Similarity	0.6264	NPC148140
Remote Similarity	0.6262	NPC477891
Remote Similarity	0.6257	NPC476322
Remote Similarity	0.625	NPC15102
Remote Similarity	0.625	NPC473930
Remote Similarity	0.625	NPC99939
Remote Similarity	0.625	NPC308931
Remote Similarity	0.625	NPC471957
Remote Similarity	0.6243	NPC63157
Remote Similarity	0.6243	NPC473868
Remote Similarity	0.6238	NPC103119
Remote Similarity	0.6238	NPC255909
Remote Similarity	0.6238	NPC82331
Remote Similarity	0.6237	NPC325252
Remote Similarity	0.623	NPC159856
Remote Similarity	0.6229	NPC81561
Remote Similarity	0.6225	NPC474958
Remote Similarity	0.6222	NPC166424
Remote Similarity	0.6222	NPC62995
Remote Similarity	0.6222	NPC245244
Remote Similarity	0.6222	NPC146373
Remote Similarity	0.6219	NPC278874
Remote Similarity	0.6214	NPC314919
Remote Similarity	0.6205	NPC73952
Remote Similarity	0.6205	NPC469763
Remote Similarity	0.6205	NPC469765
Remote Similarity	0.6205	NPC469786
Remote Similarity	0.6205	NPC259644
Remote Similarity	0.6205	NPC282247
Remote Similarity	0.6205	NPC469760
Remote Similarity	0.6205	NPC25008
Remote Similarity	0.6202	NPC467063
Remote Similarity	0.62	NPC274229
Remote Similarity	0.6196	NPC475450
Remote Similarity	0.619	NPC254762
Remote Similarity	0.619	NPC2949
Remote Similarity	0.6188	NPC97343
Remote Similarity	0.6188	NPC194411
Remote Similarity	0.6188	NPC32534
Remote Similarity	0.6186	NPC33421
Remote Similarity	0.6181	NPC253687
Remote Similarity	0.618	NPC116622
Remote Similarity	0.6175	NPC473587
Remote Similarity	0.6173	NPC70922
Remote Similarity	0.6173	NPC211572
Remote Similarity	0.6173	NPC80597
Remote Similarity	0.6173	NPC212376
Remote Similarity	0.6173	NPC75540
Remote Similarity	0.6167	NPC27740
Remote Similarity	0.6158	NPC476686
Remote Similarity	0.6158	NPC476688
Remote Similarity	0.6158	NPC105758
Remote Similarity	0.6154	NPC470823
Remote Similarity	0.615	NPC315617
Remote Similarity	0.615	NPC316359
Remote Similarity	0.615	NPC316018
Remote Similarity	0.615	NPC314058
Remote Similarity	0.6143	NPC147810
Remote Similarity	0.6141	NPC22079

Drug Structure

NPD3228 OpenBabel08211703112D 28 32 0 0 0 0 0 0 0 0999 V2000 -3.4087 3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -2.3605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -2.3605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 3.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 3.2464 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 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 22 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 23 2 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 26 2 0 0 0 0 17 24 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004424
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.12
ALogP	0.6203
MLogP	2.56
XLogP	3.736
HDA	7
HBD	0
Rotatable Bonds	6
TPSA	73.79
RO5 Violation	0