NPASS drugs

Drug Information

Drug ID:	NPD7415
Drug Name:	AVP-13358
Molecular Formula:	C30H29N5O2
Canonical SMILES:	O=C(C12CC3CC(C2)CC(C1)C3)Nc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C(=Nc1ccccn1)O
Standard InCHI:	InChI=1S/C30H29N5O2/c36-28(35-26-3-1-2-10-31-26)22-6-9-24-25(14-22)34-27(33-24)21-4-7-23(8-5-21)32-29(37)30-15-18-11-19(16-30)13-20(12-18)17-30/h1-10,14,18-20H,11-13,15-17H2,(H,32,37)(H,33,34)(H,31,35,36)
Standard InCHIKey:	LUPHOOKVGNVAFT-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7415

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	493
0.1-0.2	2876
0.2-0.3	11002
0.3-0.4	12031
0.4-0.5	1975
0.5-0.6	1529
0.6-0.7	938
0.7-0.8	46
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	0.7909	NPC471603
Intermediate Similarity	0.7793	NPC282247
Intermediate Similarity	0.7605	NPC171393
Intermediate Similarity	0.7605	NPC295452
Intermediate Similarity	0.7489	NPC130570
Intermediate Similarity	0.7362	NPC156003
Intermediate Similarity	0.7348	NPC473310
Intermediate Similarity	0.7257	NPC69843
Intermediate Similarity	0.7256	NPC62749
Intermediate Similarity	0.7246	NPC476491
Intermediate Similarity	0.724	NPC63109
Intermediate Similarity	0.7211	NPC74619
Intermediate Similarity	0.7174	NPC31700
Intermediate Similarity	0.7162	NPC131887
Intermediate Similarity	0.7155	NPC477715
Intermediate Similarity	0.7124	NPC477714
Intermediate Similarity	0.7119	NPC41679
Intermediate Similarity	0.7113	NPC477175
Intermediate Similarity	0.7113	NPC470730
Intermediate Similarity	0.7113	NPC116622
Intermediate Similarity	0.7104	NPC195314
Intermediate Similarity	0.7087	NPC72956
Intermediate Similarity	0.7087	NPC54981
Intermediate Similarity	0.7085	NPC265576
Intermediate Similarity	0.7083	NPC475859
Intermediate Similarity	0.7083	NPC475969
Intermediate Similarity	0.7075	NPC317054
Intermediate Similarity	0.7061	NPC473362
Intermediate Similarity	0.7061	NPC166492
Intermediate Similarity	0.7056	NPC153980
Intermediate Similarity	0.7056	NPC6865
Intermediate Similarity	0.7054	NPC165743
Intermediate Similarity	0.7048	NPC475070
Intermediate Similarity	0.7048	NPC473376
Intermediate Similarity	0.7042	NPC326363
Intermediate Similarity	0.7042	NPC470729
Intermediate Similarity	0.7042	NPC477176
Intermediate Similarity	0.7035	NPC476073
Intermediate Similarity	0.7033	NPC39092
Intermediate Similarity	0.7031	NPC116555
Intermediate Similarity	0.7029	NPC323244
Intermediate Similarity	0.7014	NPC324149
Intermediate Similarity	0.7012	NPC474877
Intermediate Similarity	0.7012	NPC477177
Intermediate Similarity	0.7009	NPC476041
Intermediate Similarity	0.7009	NPC304926
Remote Similarity	0.6996	NPC325976
Remote Similarity	0.6992	NPC272174
Remote Similarity	0.6991	NPC469308
Remote Similarity	0.6983	NPC471194
Remote Similarity	0.6983	NPC471193
Remote Similarity	0.6975	NPC229893
Remote Similarity	0.697	NPC5145
Remote Similarity	0.6966	NPC177996
Remote Similarity	0.6966	NPC471192
Remote Similarity	0.6966	NPC147983
Remote Similarity	0.6966	NPC477633
Remote Similarity	0.6964	NPC473312
Remote Similarity	0.6962	NPC474896
Remote Similarity	0.6959	NPC48938
Remote Similarity	0.6957	NPC71238
Remote Similarity	0.6955	NPC63279
Remote Similarity	0.6943	NPC475288
Remote Similarity	0.6941	NPC94752
Remote Similarity	0.6936	NPC27041
Remote Similarity	0.6936	NPC267811
Remote Similarity	0.6933	NPC474916
Remote Similarity	0.6933	NPC31097
Remote Similarity	0.6926	NPC297642
Remote Similarity	0.6923	NPC250835
Remote Similarity	0.6923	NPC83111
Remote Similarity	0.6914	NPC328924
Remote Similarity	0.6898	NPC213468
Remote Similarity	0.6895	NPC15102
Remote Similarity	0.6888	NPC6215
Remote Similarity	0.6882	NPC77101
Remote Similarity	0.6878	NPC321708
Remote Similarity	0.6864	NPC238945
Remote Similarity	0.6857	NPC470203
Remote Similarity	0.6853	NPC107836
Remote Similarity	0.6846	NPC909
Remote Similarity	0.6846	NPC475338
Remote Similarity	0.6844	NPC207686
Remote Similarity	0.6842	NPC300183
Remote Similarity	0.682	NPC478009
Remote Similarity	0.682	NPC478010
Remote Similarity	0.682	NPC473317
Remote Similarity	0.6818	NPC187145
Remote Similarity	0.6818	NPC475258
Remote Similarity	0.681	NPC470204
Remote Similarity	0.6809	NPC54744
Remote Similarity	0.6809	NPC478006
Remote Similarity	0.6802	NPC472289
Remote Similarity	0.6798	NPC252338
Remote Similarity	0.6795	NPC320968
Remote Similarity	0.6792	NPC220851
Remote Similarity	0.679	NPC191382
Remote Similarity	0.679	NPC56109
Remote Similarity	0.678	NPC478157
Remote Similarity	0.6777	NPC24370
Remote Similarity	0.6777	NPC319232
Remote Similarity	0.6777	NPC2497
Remote Similarity	0.6774	NPC111275
Remote Similarity	0.6773	NPC228835
Remote Similarity	0.6771	NPC95783
Remote Similarity	0.6765	NPC475736
Remote Similarity	0.6765	NPC264285
Remote Similarity	0.6762	NPC472844
Remote Similarity	0.6757	NPC17059
Remote Similarity	0.6753	NPC470500
Remote Similarity	0.6751	NPC470731
Remote Similarity	0.675	NPC471506
Remote Similarity	0.675	NPC60621
Remote Similarity	0.6743	NPC248462
Remote Similarity	0.674	NPC227582
Remote Similarity	0.6739	NPC211813
Remote Similarity	0.6739	NPC57398
Remote Similarity	0.6736	NPC193267
Remote Similarity	0.6736	NPC476818
Remote Similarity	0.6736	NPC213530
Remote Similarity	0.6736	NPC125597
Remote Similarity	0.6736	NPC48317
Remote Similarity	0.6735	NPC476451
Remote Similarity	0.673	NPC131718
Remote Similarity	0.6726	NPC213629
Remote Similarity	0.6724	NPC471191
Remote Similarity	0.6723	NPC82370
Remote Similarity	0.6723	NPC242923
Remote Similarity	0.6718	NPC315467
Remote Similarity	0.6711	NPC67288
Remote Similarity	0.671	NPC200836
Remote Similarity	0.6707	NPC132329
Remote Similarity	0.6699	NPC114209
Remote Similarity	0.6697	NPC59269
Remote Similarity	0.6696	NPC54537
Remote Similarity	0.6696	NPC242209
Remote Similarity	0.6695	NPC281049
Remote Similarity	0.6695	NPC54420
Remote Similarity	0.6695	NPC118940
Remote Similarity	0.6695	NPC75634
Remote Similarity	0.6695	NPC243850
Remote Similarity	0.6695	NPC294620
Remote Similarity	0.6694	NPC477549
Remote Similarity	0.6694	NPC64216
Remote Similarity	0.6682	NPC300238
Remote Similarity	0.6681	NPC470732
Remote Similarity	0.6681	NPC251936
Remote Similarity	0.6681	NPC322064
Remote Similarity	0.6681	NPC470505
Remote Similarity	0.668	NPC476492
Remote Similarity	0.6667	NPC221100
Remote Similarity	0.6667	NPC234078
Remote Similarity	0.6667	NPC141454
Remote Similarity	0.6667	NPC117980
Remote Similarity	0.6667	NPC28945
Remote Similarity	0.6667	NPC308931
Remote Similarity	0.6667	NPC99939
Remote Similarity	0.6667	NPC184225
Remote Similarity	0.6654	NPC314882
Remote Similarity	0.6653	NPC16352
Remote Similarity	0.6651	NPC122141
Remote Similarity	0.6651	NPC78020
Remote Similarity	0.6651	NPC63751
Remote Similarity	0.664	NPC89987
Remote Similarity	0.6639	NPC132631
Remote Similarity	0.6639	NPC103687
Remote Similarity	0.6638	NPC317701
Remote Similarity	0.6638	NPC53144
Remote Similarity	0.6638	NPC162860
Remote Similarity	0.6638	NPC98715
Remote Similarity	0.6638	NPC192315
Remote Similarity	0.6637	NPC99666
Remote Similarity	0.6636	NPC313791
Remote Similarity	0.6627	NPC201831
Remote Similarity	0.6627	NPC17487
Remote Similarity	0.6623	NPC471944
Remote Similarity	0.6622	NPC284678
Remote Similarity	0.6613	NPC323752
Remote Similarity	0.6612	NPC107160
Remote Similarity	0.6611	NPC469928
Remote Similarity	0.6609	NPC476167
Remote Similarity	0.6607	NPC278434
Remote Similarity	0.6606	NPC149155
Remote Similarity	0.6606	NPC314394
Remote Similarity	0.6606	NPC71037
Remote Similarity	0.6606	NPC203468
Remote Similarity	0.6606	NPC110500
Remote Similarity	0.6601	NPC477108
Remote Similarity	0.6601	NPC477107
Remote Similarity	0.6601	NPC477109
Remote Similarity	0.6598	NPC313884
Remote Similarity	0.6598	NPC98371
Remote Similarity	0.6597	NPC473757
Remote Similarity	0.6596	NPC266249
Remote Similarity	0.6595	NPC260900
Remote Similarity	0.6593	NPC473763
Remote Similarity	0.6593	NPC117244
Remote Similarity	0.6591	NPC11126
Remote Similarity	0.6589	NPC102423
Remote Similarity	0.6587	NPC81175

Drug Structure

NPD7415 OpenBabel08211712022D 40 46 0 0 1 0 0 0 0 0999 V2000 9.6630 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6676 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -2.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -1.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -3.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0823 0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -0.4008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2457 1.5037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6360 1.4971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1167 -2.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 -1.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5733 0.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -0.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 -3.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -1.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7812 -0.3067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 -1.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 0.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -3.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0886 -0.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 21 2 0 0 0 0 5 8 2 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 31 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 22 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 26 35 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 28 35 2 3 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004960
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	491.23
ALogP	-1.2741
MLogP	3.99
XLogP	7.008
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	103.26
RO5 Violation	1