NPASS drugs

Drug Information

Drug ID:	NPD7409
Drug Name:
Molecular Formula:	C30H28N4O3S
Canonical SMILES:	CCc1nc2c(n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)N=C(c1ccccc1)O)nc(cc2C)C
Standard InCHI:	InChI=1S/C30H28N4O3S/c1-4-27-32-28-20(2)18-21(3)31-29(28)34(27)19-22-14-16-23(17-15-22)25-12-8-9-13-26(25)38(36,37)33-30(35)24-10-6-5-7-11-24/h5-18H,4,19H2,1-3H3,(H,33,35)
Standard InCHIKey:	LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7409

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	471
0.1-0.2	3526
0.2-0.3	10469
0.3-0.4	11830
0.4-0.5	2457
0.5-0.6	1741
0.6-0.7	387
0.7-0.8	9
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	0.7487	NPC317054
Intermediate Similarity	0.7452	NPC469308
Intermediate Similarity	0.743	NPC471603
Intermediate Similarity	0.7129	NPC477891
Intermediate Similarity	0.7085	NPC208060
Intermediate Similarity	0.7082	NPC39092
Intermediate Similarity	0.7035	NPC2497
Intermediate Similarity	0.7022	NPC130570
Intermediate Similarity	0.7005	NPC472289
Remote Similarity	0.6961	NPC144114
Remote Similarity	0.695	NPC105758
Remote Similarity	0.695	NPC476686
Remote Similarity	0.695	NPC476688
Remote Similarity	0.6935	NPC278874
Remote Similarity	0.6822	NPC474916
Remote Similarity	0.6821	NPC476219
Remote Similarity	0.6794	NPC254762
Remote Similarity	0.6782	NPC158129
Remote Similarity	0.6745	NPC324149
Remote Similarity	0.6735	NPC476297
Remote Similarity	0.6734	NPC224632
Remote Similarity	0.6733	NPC164664
Remote Similarity	0.6724	NPC116622
Remote Similarity	0.6696	NPC282247
Remote Similarity	0.6683	NPC48938
Remote Similarity	0.6682	NPC242923
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6667	NPC212213
Remote Similarity	0.665	NPC326575
Remote Similarity	0.6636	NPC475070
Remote Similarity	0.6623	NPC250178
Remote Similarity	0.6615	NPC288445
Remote Similarity	0.6605	NPC195314
Remote Similarity	0.6605	NPC280638
Remote Similarity	0.6602	NPC134586
Remote Similarity	0.657	NPC211997
Remote Similarity	0.6567	NPC107160
Remote Similarity	0.6564	NPC114209
Remote Similarity	0.6552	NPC98371
Remote Similarity	0.6552	NPC313884
Remote Similarity	0.6535	NPC476118
Remote Similarity	0.6529	NPC470504
Remote Similarity	0.6522	NPC472122
Remote Similarity	0.6522	NPC24594
Remote Similarity	0.6517	NPC255229
Remote Similarity	0.6517	NPC81229
Remote Similarity	0.6515	NPC295452
Remote Similarity	0.6515	NPC171393
Remote Similarity	0.6514	NPC239954
Remote Similarity	0.6502	NPC243850
Remote Similarity	0.6493	NPC472294
Remote Similarity	0.649	NPC472066
Remote Similarity	0.649	NPC472067
Remote Similarity	0.649	NPC472031
Remote Similarity	0.6486	NPC470500
Remote Similarity	0.6485	NPC470203
Remote Similarity	0.6483	NPC21461
Remote Similarity	0.6483	NPC160666
Remote Similarity	0.6481	NPC198673
Remote Similarity	0.6476	NPC314394
Remote Similarity	0.6471	NPC57398
Remote Similarity	0.6471	NPC211813
Remote Similarity	0.6463	NPC476041
Remote Similarity	0.6463	NPC304926
Remote Similarity	0.6459	NPC133261
Remote Similarity	0.6453	NPC478182
Remote Similarity	0.6442	NPC150048
Remote Similarity	0.6442	NPC203754
Remote Similarity	0.6441	NPC53144
Remote Similarity	0.6441	NPC200836
Remote Similarity	0.6439	NPC317430
Remote Similarity	0.6438	NPC102008
Remote Similarity	0.6438	NPC265576
Remote Similarity	0.6438	NPC168911
Remote Similarity	0.6436	NPC470204
Remote Similarity	0.6429	NPC472105
Remote Similarity	0.6429	NPC24864
Remote Similarity	0.6429	NPC187827
Remote Similarity	0.6425	NPC471294
Remote Similarity	0.6422	NPC2165
Remote Similarity	0.6422	NPC195507
Remote Similarity	0.6418	NPC129721
Remote Similarity	0.6416	NPC5145
Remote Similarity	0.6415	NPC284678
Remote Similarity	0.6413	NPC470505
Remote Similarity	0.6408	NPC91895
Remote Similarity	0.6406	NPC473178
Remote Similarity	0.6404	NPC225018
Remote Similarity	0.6396	NPC470111
Remote Similarity	0.6382	NPC469975
Remote Similarity	0.6372	NPC230805
Remote Similarity	0.6368	NPC472109
Remote Similarity	0.6368	NPC472110
Remote Similarity	0.6368	NPC223427
Remote Similarity	0.6368	NPC141353
Remote Similarity	0.6364	NPC56618
Remote Similarity	0.6359	NPC20144
Remote Similarity	0.6355	NPC131718
Remote Similarity	0.6351	NPC15840
Remote Similarity	0.6346	NPC472123
Remote Similarity	0.6346	NPC313791
Remote Similarity	0.6345	NPC478186
Remote Similarity	0.6337	NPC316910
Remote Similarity	0.6336	NPC308906
Remote Similarity	0.6336	NPC48317
Remote Similarity	0.6335	NPC476167
Remote Similarity	0.6329	NPC156003
Remote Similarity	0.6327	NPC71238
Remote Similarity	0.6316	NPC469938
Remote Similarity	0.6311	NPC98187
Remote Similarity	0.6311	NPC475288
Remote Similarity	0.6311	NPC49217
Remote Similarity	0.6309	NPC272174
Remote Similarity	0.6308	NPC476341
Remote Similarity	0.6308	NPC15102
Remote Similarity	0.6306	NPC249040
Remote Similarity	0.6305	NPC293487
Remote Similarity	0.6294	NPC204141
Remote Similarity	0.6291	NPC243058
Remote Similarity	0.629	NPC192315
Remote Similarity	0.6289	NPC104483
Remote Similarity	0.6287	NPC187145
Remote Similarity	0.6286	NPC121903
Remote Similarity	0.6282	NPC474896
Remote Similarity	0.6278	NPC54537
Remote Similarity	0.6277	NPC62995
Remote Similarity	0.6275	NPC472068
Remote Similarity	0.6275	NPC122141
Remote Similarity	0.6272	NPC85273
Remote Similarity	0.627	NPC63109
Remote Similarity	0.6269	NPC325903
Remote Similarity	0.6266	NPC213530
Remote Similarity	0.6266	NPC158055
Remote Similarity	0.6266	NPC193267
Remote Similarity	0.6256	NPC59269
Remote Similarity	0.6256	NPC469897
Remote Similarity	0.6255	NPC30540
Remote Similarity	0.6255	NPC31097
Remote Similarity	0.625	NPC40070
Remote Similarity	0.6245	NPC54981
Remote Similarity	0.6244	NPC113626
Remote Similarity	0.6244	NPC474188
Remote Similarity	0.6239	NPC474145
Remote Similarity	0.6239	NPC475841
Remote Similarity	0.6239	NPC476121
Remote Similarity	0.6239	NPC476124
Remote Similarity	0.6239	NPC472111
Remote Similarity	0.6238	NPC120070
Remote Similarity	0.6234	NPC69843
Remote Similarity	0.6232	NPC478183
Remote Similarity	0.6228	NPC476116
Remote Similarity	0.6225	NPC135141
Remote Similarity	0.6225	NPC92796
Remote Similarity	0.6217	NPC294620
Remote Similarity	0.6215	NPC139291
Remote Similarity	0.6215	NPC472108
Remote Similarity	0.6215	NPC19679
Remote Similarity	0.6214	NPC478184
Remote Similarity	0.6214	NPC102423
Remote Similarity	0.6213	NPC216221
Remote Similarity	0.6211	NPC473362
Remote Similarity	0.6211	NPC166492
Remote Similarity	0.6209	NPC280852
Remote Similarity	0.6207	NPC322064
Remote Similarity	0.6204	NPC478077
Remote Similarity	0.6204	NPC90415
Remote Similarity	0.6202	NPC63751
Remote Similarity	0.62	NPC37548
Remote Similarity	0.6195	NPC472259
Remote Similarity	0.6195	NPC229173
Remote Similarity	0.6195	NPC25899
Remote Similarity	0.6192	NPC315822
Remote Similarity	0.619	NPC34508
Remote Similarity	0.6188	NPC259644
Remote Similarity	0.6188	NPC73952
Remote Similarity	0.6188	NPC469786
Remote Similarity	0.6188	NPC469765
Remote Similarity	0.6188	NPC469760
Remote Similarity	0.6188	NPC25008
Remote Similarity	0.6188	NPC469763
Remote Similarity	0.6186	NPC203635
Remote Similarity	0.6186	NPC108011
Remote Similarity	0.6184	NPC116555
Remote Similarity	0.6181	NPC150447
Remote Similarity	0.6181	NPC74619
Remote Similarity	0.618	NPC27041
Remote Similarity	0.618	NPC477633
Remote Similarity	0.6175	NPC472323
Remote Similarity	0.6173	NPC115611
Remote Similarity	0.6172	NPC32534
Remote Similarity	0.6171	NPC141454
Remote Similarity	0.6171	NPC267928
Remote Similarity	0.617	NPC77022
Remote Similarity	0.6165	NPC478185
Remote Similarity	0.6161	NPC189812
Remote Similarity	0.6161	NPC329688
Remote Similarity	0.6158	NPC212376
Remote Similarity	0.6158	NPC70922
Remote Similarity	0.6158	NPC75540

Drug Structure

NPD7409 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 7.2687 1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5660 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 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 -0.8660 -1.5000 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 2.5981 0.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -2.8966 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 6.5878 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -2.6887 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 -2.5000 0.8660 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 O 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 28 1 0 0 0 0 21 31 2 0 0 0 0 23 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 38 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 33 2 3 0 0 0 30 35 1 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 37 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010468; DNC011670
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	133031
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.19
ALogP	-0.2834
MLogP	3.88
XLogP	9.097
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	105.82
RO5 Violation	1