NPASS drugs

Drug Information

Drug ID:	NPD7232
Drug Name:	A-70826
Molecular Formula:	C29H33F3N6O5
Canonical SMILES:	CCC[C@@H](C(=NC1CCN(C1)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O)O)N=C([C@H](CCC)N)O
Standard InCHI:	InChI=1S/C29H33F3N6O5/c1-3-5-21(33)27(40)35-22(6-4-2)28(41)34-16-9-10-37(13-16)26-20(32)12-17-24(39)18(29(42)43)14-38(25(17)36-26)23-8-7-15(30)11-19(23)31/h7-8,11-12,14,16,21-22H,3-6,9-10,13,33H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t16?,21-,22-/m0/s1
Standard InCHIKey:	QFQGBFRGILVSNY-LALCZMHNSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7232

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	253
0.1-0.2	1838
0.2-0.3	10156
0.3-0.4	13289
0.4-0.5	2387
0.5-0.6	2095
0.6-0.7	848
0.7-0.8	23
0.8-0.85	1
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	0.8457	NPC285923
Intermediate Similarity	0.7624	NPC202812
Intermediate Similarity	0.7442	NPC147983
Intermediate Similarity	0.7442	NPC177996
Intermediate Similarity	0.7383	NPC6865
Intermediate Similarity	0.7383	NPC153980
Intermediate Similarity	0.7336	NPC72956
Intermediate Similarity	0.7264	NPC471191
Intermediate Similarity	0.7245	NPC318183
Intermediate Similarity	0.7222	NPC471193
Intermediate Similarity	0.7222	NPC471194
Intermediate Similarity	0.7202	NPC471192
Intermediate Similarity	0.7157	NPC292265
Intermediate Similarity	0.715	NPC471155
Intermediate Similarity	0.715	NPC243850
Intermediate Similarity	0.7143	NPC476341
Intermediate Similarity	0.7116	NPC270241
Intermediate Similarity	0.7103	NPC225400
Intermediate Similarity	0.707	NPC470786
Intermediate Similarity	0.707	NPC472538
Intermediate Similarity	0.7033	NPC19692
Intermediate Similarity	0.7033	NPC220151
Intermediate Similarity	0.701	NPC21429
Intermediate Similarity	0.7	NPC472116
Remote Similarity	0.6995	NPC471944
Remote Similarity	0.6977	NPC473376
Remote Similarity	0.6957	NPC175474
Remote Similarity	0.6919	NPC472293
Remote Similarity	0.6901	NPC106118
Remote Similarity	0.6897	NPC219336
Remote Similarity	0.6872	NPC74619
Remote Similarity	0.686	NPC141612
Remote Similarity	0.686	NPC17273
Remote Similarity	0.686	NPC135601
Remote Similarity	0.6858	NPC220851
Remote Similarity	0.6852	NPC295548
Remote Similarity	0.6847	NPC14849
Remote Similarity	0.6847	NPC183662
Remote Similarity	0.6847	NPC217372
Remote Similarity	0.6847	NPC15573
Remote Similarity	0.684	NPC472539
Remote Similarity	0.684	NPC470787
Remote Similarity	0.684	NPC472540
Remote Similarity	0.6827	NPC472323
Remote Similarity	0.6825	NPC247735
Remote Similarity	0.6825	NPC269886
Remote Similarity	0.6825	NPC472210
Remote Similarity	0.6825	NPC472295
Remote Similarity	0.6825	NPC81802
Remote Similarity	0.6822	NPC472297
Remote Similarity	0.6822	NPC472296
Remote Similarity	0.6808	NPC472541
Remote Similarity	0.6808	NPC472542
Remote Similarity	0.6802	NPC54744
Remote Similarity	0.6794	NPC102338
Remote Similarity	0.6794	NPC111602
Remote Similarity	0.6794	NPC63199
Remote Similarity	0.6794	NPC196251
Remote Similarity	0.6786	NPC471197
Remote Similarity	0.6784	NPC471130
Remote Similarity	0.6777	NPC472292
Remote Similarity	0.6776	NPC474916
Remote Similarity	0.6776	NPC52557
Remote Similarity	0.6767	NPC89987
Remote Similarity	0.6763	NPC46895
Remote Similarity	0.6763	NPC203635
Remote Similarity	0.6763	NPC470003
Remote Similarity	0.6762	NPC314333
Remote Similarity	0.6761	NPC102592
Remote Similarity	0.6761	NPC245916
Remote Similarity	0.6761	NPC79356
Remote Similarity	0.6756	NPC471198
Remote Similarity	0.6754	NPC229893
Remote Similarity	0.6751	NPC154478
Remote Similarity	0.6749	NPC328611
Remote Similarity	0.6746	NPC473815
Remote Similarity	0.6735	NPC84317
Remote Similarity	0.6732	NPC131450
Remote Similarity	0.6732	NPC147298
Remote Similarity	0.6732	NPC182057
Remote Similarity	0.6731	NPC133003
Remote Similarity	0.6729	NPC471199
Remote Similarity	0.6727	NPC116555
Remote Similarity	0.6727	NPC285192
Remote Similarity	0.6716	NPC475607
Remote Similarity	0.6715	NPC243058
Remote Similarity	0.6713	NPC249150
Remote Similarity	0.6713	NPC49196
Remote Similarity	0.6713	NPC79129
Remote Similarity	0.6713	NPC81654
Remote Similarity	0.6713	NPC195461
Remote Similarity	0.6713	NPC313985
Remote Similarity	0.6699	NPC15840
Remote Similarity	0.6699	NPC469896
Remote Similarity	0.6699	NPC73994
Remote Similarity	0.6699	NPC235684
Remote Similarity	0.6699	NPC88110
Remote Similarity	0.6698	NPC50503
Remote Similarity	0.6696	NPC272174
Remote Similarity	0.6683	NPC474081
Remote Similarity	0.6683	NPC88970
Remote Similarity	0.6682	NPC472112
Remote Similarity	0.6682	NPC98864
Remote Similarity	0.6681	NPC248601
Remote Similarity	0.6681	NPC64216
Remote Similarity	0.6667	NPC469529
Remote Similarity	0.6667	NPC248862
Remote Similarity	0.6667	NPC475594
Remote Similarity	0.6667	NPC113626
Remote Similarity	0.6667	NPC469938
Remote Similarity	0.6667	NPC314648
Remote Similarity	0.6667	NPC474896
Remote Similarity	0.6651	NPC57398
Remote Similarity	0.6651	NPC117244
Remote Similarity	0.6651	NPC316141
Remote Similarity	0.6651	NPC141454
Remote Similarity	0.6651	NPC473763
Remote Similarity	0.665	NPC256268
Remote Similarity	0.6638	NPC31097
Remote Similarity	0.6636	NPC312870
Remote Similarity	0.6636	NPC128265
Remote Similarity	0.6636	NPC199851
Remote Similarity	0.6636	NPC294909
Remote Similarity	0.6636	NPC254240
Remote Similarity	0.6635	NPC159125
Remote Similarity	0.6634	NPC267885
Remote Similarity	0.662	NPC102008
Remote Similarity	0.662	NPC248782
Remote Similarity	0.6619	NPC90415
Remote Similarity	0.6618	NPC475685
Remote Similarity	0.6618	NPC91179
Remote Similarity	0.6618	NPC61011
Remote Similarity	0.6611	NPC171393
Remote Similarity	0.6611	NPC295452
Remote Similarity	0.6609	NPC116622
Remote Similarity	0.6604	NPC324091
Remote Similarity	0.6604	NPC329858
Remote Similarity	0.6603	NPC258480
Remote Similarity	0.6602	NPC219848
Remote Similarity	0.6595	NPC157931
Remote Similarity	0.6593	NPC62995
Remote Similarity	0.6593	NPC476114
Remote Similarity	0.659	NPC241024
Remote Similarity	0.659	NPC192674
Remote Similarity	0.6588	NPC278434
Remote Similarity	0.6585	NPC110500
Remote Similarity	0.6585	NPC149155
Remote Similarity	0.6585	NPC203468
Remote Similarity	0.6577	NPC71238
Remote Similarity	0.6575	NPC143977
Remote Similarity	0.6574	NPC473814
Remote Similarity	0.6574	NPC78767
Remote Similarity	0.6573	NPC129909
Remote Similarity	0.657	NPC126709
Remote Similarity	0.657	NPC475761
Remote Similarity	0.657	NPC248041
Remote Similarity	0.657	NPC283219
Remote Similarity	0.657	NPC474041
Remote Similarity	0.6567	NPC189116
Remote Similarity	0.6567	NPC471762
Remote Similarity	0.6564	NPC244425
Remote Similarity	0.6564	NPC15384
Remote Similarity	0.6562	NPC54981
Remote Similarity	0.6561	NPC313796
Remote Similarity	0.6561	NPC313345
Remote Similarity	0.6561	NPC315638
Remote Similarity	0.6561	NPC314855
Remote Similarity	0.6558	NPC289299
Remote Similarity	0.6558	NPC57994
Remote Similarity	0.6558	NPC93390
Remote Similarity	0.6557	NPC321708
Remote Similarity	0.6557	NPC221873
Remote Similarity	0.6555	NPC143533
Remote Similarity	0.6553	NPC476419
Remote Similarity	0.6547	NPC478158
Remote Similarity	0.6545	NPC165599
Remote Similarity	0.6542	NPC472113
Remote Similarity	0.6542	NPC55493
Remote Similarity	0.654	NPC478077
Remote Similarity	0.6535	NPC281049
Remote Similarity	0.6535	NPC82070
Remote Similarity	0.6532	NPC315545
Remote Similarity	0.6532	NPC314297
Remote Similarity	0.6531	NPC471536
Remote Similarity	0.6526	NPC83111
Remote Similarity	0.6526	NPC154339
Remote Similarity	0.6524	NPC476491
Remote Similarity	0.6524	NPC228835
Remote Similarity	0.6522	NPC14113
Remote Similarity	0.6522	NPC234987
Remote Similarity	0.6522	NPC145885
Remote Similarity	0.6522	NPC83774
Remote Similarity	0.6522	NPC84827
Remote Similarity	0.652	NPC322064
Remote Similarity	0.6518	NPC234999
Remote Similarity	0.6516	NPC132539
Remote Similarity	0.6514	NPC103361
Remote Similarity	0.6512	NPC267343
Remote Similarity	0.6509	NPC17059
Remote Similarity	0.6504	NPC282247

Drug Structure

NPD7232 OpenBabel08211711362D 48 51 0 0 1 0 0 0 0 0999 V2000 9.1886 2.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 0.4979 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 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 1.8366 0.9945 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 3 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 -2.5981 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 2.5341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8038 1.4115 0.0000 C 0 0 1 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 -1.7321 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6063 3.4476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 1.5160 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 3.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 3.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6008 3.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 4.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 4.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 3.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 30 1 0 0 0 0 16 34 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 26 2 0 0 0 0 20 32 1 0 0 0 0 21 5 1 1 0 0 0 21 27 1 0 0 0 0 21 33 1 0 0 0 0 22 6 1 1 0 0 0 22 28 1 0 0 0 0 22 35 1 0 0 0 0 23 38 1 0 0 0 0 24 39 2 0 0 0 0 25 36 2 0 0 0 0 25 38 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 35 2 3 0 0 0 27 40 1 0 0 0 0 28 34 2 3 0 0 0 28 41 1 0 0 0 0 29 42 2 0 0 0 0 29 43 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 43 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016837
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	602.25
ALogP	-1.9909
MLogP	3.11
XLogP	5.218
HDA	11
HBD	4
Rotatable Bonds	20
TPSA	164.94
RO5 Violation	3