NPASS drugs

Drug Information

Drug ID:	NPD7161
Drug Name:
Molecular Formula:	C29H22ClN3O2
Canonical SMILES:	C#Cc1cccc(c1)c1cc(=O)n(c2c1cc(cc2)C(c1cncn1C)(c1ccc(cc1)Cl)O)C
Standard InCHI:	InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
Standard InCHIKey:	JAHDAIPFBPPQHQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7161

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	460
0.1-0.2	3018
0.2-0.3	10236
0.3-0.4	12515
0.4-0.5	2346
0.5-0.6	1979
0.6-0.7	331
0.7-0.8	5
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	0.7244	NPC54981
Intermediate Similarity	0.7169	NPC212213
Intermediate Similarity	0.7111	NPC71238
Intermediate Similarity	0.7093	NPC242923
Intermediate Similarity	0.7014	NPC239954
Remote Similarity	0.6986	NPC198673
Remote Similarity	0.6937	NPC168911
Remote Similarity	0.6933	NPC200836
Remote Similarity	0.6933	NPC53144
Remote Similarity	0.6889	NPC211813
Remote Similarity	0.6885	NPC471614
Remote Similarity	0.6883	NPC282247
Remote Similarity	0.6809	NPC308906
Remote Similarity	0.6753	NPC85273
Remote Similarity	0.6708	NPC132631
Remote Similarity	0.6708	NPC103687
Remote Similarity	0.6696	NPC54537
Remote Similarity	0.6667	NPC57398
Remote Similarity	0.6637	NPC474916
Remote Similarity	0.6636	NPC24864
Remote Similarity	0.6624	NPC153980
Remote Similarity	0.6624	NPC471603
Remote Similarity	0.6624	NPC6865
Remote Similarity	0.6595	NPC287208
Remote Similarity	0.6588	NPC478182
Remote Similarity	0.6581	NPC72956
Remote Similarity	0.6573	NPC30540
Remote Similarity	0.6567	NPC174758
Remote Similarity	0.6567	NPC174672
Remote Similarity	0.6557	NPC69843
Remote Similarity	0.6543	NPC323244
Remote Similarity	0.654	NPC471192
Remote Similarity	0.6524	NPC82548
Remote Similarity	0.6516	NPC156003
Remote Similarity	0.6504	NPC328924
Remote Similarity	0.6502	NPC472289
Remote Similarity	0.6502	NPC2497
Remote Similarity	0.6494	NPC295452
Remote Similarity	0.6494	NPC295548
Remote Similarity	0.6494	NPC171393
Remote Similarity	0.6491	NPC470499
Remote Similarity	0.6483	NPC471194
Remote Similarity	0.6483	NPC471193
Remote Similarity	0.6481	NPC470786
Remote Similarity	0.6471	NPC165495
Remote Similarity	0.6471	NPC147983
Remote Similarity	0.6471	NPC177996
Remote Similarity	0.6468	NPC5145
Remote Similarity	0.6445	NPC293487
Remote Similarity	0.6438	NPC12649
Remote Similarity	0.6438	NPC225400
Remote Similarity	0.6432	NPC280638
Remote Similarity	0.6429	NPC39092
Remote Similarity	0.6425	NPC48938
Remote Similarity	0.6423	NPC478006
Remote Similarity	0.6423	NPC116622
Remote Similarity	0.641	NPC471155
Remote Similarity	0.641	NPC472538
Remote Similarity	0.6404	NPC470787
Remote Similarity	0.6404	NPC472539
Remote Similarity	0.6404	NPC472540
Remote Similarity	0.6402	NPC274982
Remote Similarity	0.64	NPC285343
Remote Similarity	0.64	NPC28945
Remote Similarity	0.6395	NPC475070
Remote Similarity	0.6383	NPC270241
Remote Similarity	0.6376	NPC472541
Remote Similarity	0.6376	NPC472542
Remote Similarity	0.6375	NPC238945
Remote Similarity	0.6372	NPC478183
Remote Similarity	0.6368	NPC15102
Remote Similarity	0.6364	NPC248462
Remote Similarity	0.6364	NPC272174
Remote Similarity	0.6364	NPC470497
Remote Similarity	0.636	NPC74619
Remote Similarity	0.6359	NPC158129
Remote Similarity	0.6356	NPC326363
Remote Similarity	0.6355	NPC478184
Remote Similarity	0.6352	NPC130570
Remote Similarity	0.635	NPC477633
Remote Similarity	0.6349	NPC477714
Remote Similarity	0.6345	NPC141053
Remote Similarity	0.6341	NPC476491
Remote Similarity	0.6339	NPC94752
Remote Similarity	0.6337	NPC474896
Remote Similarity	0.6325	NPC470500
Remote Similarity	0.6325	NPC472259
Remote Similarity	0.6322	NPC63109
Remote Similarity	0.6318	NPC326575
Remote Similarity	0.6318	NPC64436
Remote Similarity	0.6318	NPC471663
Remote Similarity	0.6313	NPC91895
Remote Similarity	0.6313	NPC32534
Remote Similarity	0.6311	NPC31097
Remote Similarity	0.6308	NPC478185
Remote Similarity	0.6307	NPC477715
Remote Similarity	0.6301	NPC469938
Remote Similarity	0.6301	NPC317054
Remote Similarity	0.63	NPC473763
Remote Similarity	0.63	NPC117244
Remote Similarity	0.629	NPC477175
Remote Similarity	0.629	NPC474041
Remote Similarity	0.629	NPC472844
Remote Similarity	0.629	NPC470730
Remote Similarity	0.6288	NPC1203
Remote Similarity	0.6286	NPC229893
Remote Similarity	0.628	NPC220852
Remote Similarity	0.6279	NPC472066
Remote Similarity	0.6279	NPC472067
Remote Similarity	0.6279	NPC472031
Remote Similarity	0.6277	NPC265576
Remote Similarity	0.6275	NPC187145
Remote Similarity	0.6273	NPC288785
Remote Similarity	0.6272	NPC324149
Remote Similarity	0.6271	NPC166492
Remote Similarity	0.6271	NPC473362
Remote Similarity	0.627	NPC177056
Remote Similarity	0.6269	NPC314882
Remote Similarity	0.6267	NPC63751
Remote Similarity	0.6265	NPC475859
Remote Similarity	0.6265	NPC475969
Remote Similarity	0.626	NPC313884
Remote Similarity	0.626	NPC98371
Remote Similarity	0.6255	NPC478010
Remote Similarity	0.6255	NPC473376
Remote Similarity	0.6255	NPC470505
Remote Similarity	0.6255	NPC478009
Remote Similarity	0.6255	NPC325976
Remote Similarity	0.625	NPC228835
Remote Similarity	0.625	NPC476167
Remote Similarity	0.6245	NPC220851
Remote Similarity	0.6244	NPC129721
Remote Similarity	0.624	NPC12100
Remote Similarity	0.624	NPC89987
Remote Similarity	0.624	NPC165743
Remote Similarity	0.6239	NPC17059
Remote Similarity	0.6239	NPC254762
Remote Similarity	0.6239	NPC328596
Remote Similarity	0.6239	NPC328318
Remote Similarity	0.6235	NPC319232
Remote Similarity	0.6235	NPC24370
Remote Similarity	0.6233	NPC192270
Remote Similarity	0.623	NPC477549
Remote Similarity	0.6229	NPC471191
Remote Similarity	0.6225	NPC470729
Remote Similarity	0.6225	NPC477176
Remote Similarity	0.6224	NPC478157
Remote Similarity	0.6222	NPC62510
Remote Similarity	0.6222	NPC476341
Remote Similarity	0.622	NPC477861
Remote Similarity	0.6215	NPC477591
Remote Similarity	0.6214	NPC473310
Remote Similarity	0.6213	NPC475774
Remote Similarity	0.6211	NPC477796
Remote Similarity	0.6211	NPC477806
Remote Similarity	0.6211	NPC213629
Remote Similarity	0.6211	NPC477795
Remote Similarity	0.6211	NPC477805
Remote Similarity	0.6207	NPC192315
Remote Similarity	0.6207	NPC131887
Remote Similarity	0.6204	NPC194640
Remote Similarity	0.6202	NPC472068
Remote Similarity	0.62	NPC474877
Remote Similarity	0.62	NPC300114
Remote Similarity	0.62	NPC315062
Remote Similarity	0.62	NPC477177
Remote Similarity	0.6199	NPC475607
Remote Similarity	0.6199	NPC134586
Remote Similarity	0.6199	NPC203754
Remote Similarity	0.6199	NPC150048
Remote Similarity	0.6198	NPC62995
Remote Similarity	0.6197	NPC471944
Remote Similarity	0.6196	NPC99891
Remote Similarity	0.6195	NPC478077
Remote Similarity	0.6194	NPC476818
Remote Similarity	0.619	NPC242209
Remote Similarity	0.619	NPC158055
Remote Similarity	0.619	NPC316411
Remote Similarity	0.619	NPC94428
Remote Similarity	0.619	NPC263937
Remote Similarity	0.6188	NPC16659
Remote Similarity	0.6188	NPC271792
Remote Similarity	0.6187	NPC472434
Remote Similarity	0.6178	NPC470003
Remote Similarity	0.6178	NPC284678
Remote Similarity	0.6173	NPC304926
Remote Similarity	0.6173	NPC476041
Remote Similarity	0.6171	NPC59269
Remote Similarity	0.6171	NPC211997
Remote Similarity	0.6171	NPC474081
Remote Similarity	0.6167	NPC320968
Remote Similarity	0.6164	NPC164664
Remote Similarity	0.6161	NPC477891
Remote Similarity	0.616	NPC238457
Remote Similarity	0.616	NPC317373
Remote Similarity	0.616	NPC475288
Remote Similarity	0.6157	NPC250835
Remote Similarity	0.6157	NPC315467
Remote Similarity	0.6154	NPC475594
Remote Similarity	0.6154	NPC26543

Drug Structure

NPD7161 OpenBabel08211711362D 36 40 0 0 1 0 0 0 0 0999 V2000 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 1.1151 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 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7321 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 1.4641 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 4.5981 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 4.4347 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 2.9641 2.8660 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 1.9641 4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 0.8660 0.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4641 5.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 3.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 2.0933 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 21 2 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 25 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 27 2 0 0 0 0 17 31 1 0 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 2 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000091; DNCL001962
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56843795
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.14
ALogP	0.5125
MLogP	3.99
XLogP	6.835
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	58.36
RO5 Violation	1