NPASS drugs

Drug Information

Drug ID:	NPD7210
Drug Name:
Molecular Formula:	C29H31N7O2
Canonical SMILES:	OC(=N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)cccc2)CC(N)(C)C
Standard InCHI:	InChI=1S/C29H31N7O2/c1-29(2,30)17-26(37)31-24-16-15-21-7-3-6-10-25(21)36(28(24)38)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-32-34-35-33-27/h3-14,24H,15-18,30H2,1-2H3,(H,31,37)(H,32,33,34,35)/t24-/m1/s1
Standard InCHIKey:	SBJLJOFPWOYATP-XMMPIXPASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7210

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	293
0.1-0.2	2111
0.2-0.3	11272
0.3-0.4	12338
0.4-0.5	2518
0.5-0.6	1948
0.6-0.7	409
0.7-0.8	1
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	0.7068	NPC91179
Remote Similarity	0.6995	NPC104345
Remote Similarity	0.6984	NPC161861
Remote Similarity	0.6974	NPC94752
Remote Similarity	0.6959	NPC228835
Remote Similarity	0.6927	NPC11126
Remote Similarity	0.6907	NPC470205
Remote Similarity	0.6893	NPC471191
Remote Similarity	0.6768	NPC17059
Remote Similarity	0.6751	NPC133003
Remote Similarity	0.6702	NPC194881
Remote Similarity	0.6701	NPC21429
Remote Similarity	0.6685	NPC470440
Remote Similarity	0.6667	NPC308931
Remote Similarity	0.6667	NPC99939
Remote Similarity	0.6667	NPC271797
Remote Similarity	0.6667	NPC21174
Remote Similarity	0.6648	NPC254798
Remote Similarity	0.6633	NPC135601
Remote Similarity	0.6633	NPC141612
Remote Similarity	0.6633	NPC17273
Remote Similarity	0.662	NPC153980
Remote Similarity	0.662	NPC6865
Remote Similarity	0.662	NPC75634
Remote Similarity	0.6617	NPC324091
Remote Similarity	0.6605	NPC470732
Remote Similarity	0.6599	NPC113626
Remote Similarity	0.6598	NPC469938
Remote Similarity	0.6584	NPC473763
Remote Similarity	0.6584	NPC117244
Remote Similarity	0.6584	NPC276430
Remote Similarity	0.6573	NPC72956
Remote Similarity	0.6567	NPC213629
Remote Similarity	0.6561	NPC68650
Remote Similarity	0.6558	NPC478157
Remote Similarity	0.655	NPC478077
Remote Similarity	0.6548	NPC15840
Remote Similarity	0.6543	NPC477887
Remote Similarity	0.6542	NPC471193
Remote Similarity	0.6542	NPC471194
Remote Similarity	0.654	NPC54420
Remote Similarity	0.6538	NPC471944
Remote Similarity	0.6524	NPC473376
Remote Similarity	0.6497	NPC219336
Remote Similarity	0.6497	NPC248462
Remote Similarity	0.6488	NPC294693
Remote Similarity	0.6485	NPC175474
Remote Similarity	0.6485	NPC321708
Remote Similarity	0.6479	NPC162860
Remote Similarity	0.6479	NPC478158
Remote Similarity	0.6471	NPC200743
Remote Similarity	0.6471	NPC281094
Remote Similarity	0.6471	NPC40455
Remote Similarity	0.6468	NPC477714
Remote Similarity	0.6462	NPC477065
Remote Similarity	0.6455	NPC299594
Remote Similarity	0.6455	NPC222029
Remote Similarity	0.6453	NPC329858
Remote Similarity	0.6452	NPC471192
Remote Similarity	0.6447	NPC64436
Remote Similarity	0.6447	NPC183662
Remote Similarity	0.6447	NPC234987
Remote Similarity	0.6447	NPC217372
Remote Similarity	0.6447	NPC15573
Remote Similarity	0.6429	NPC189812
Remote Similarity	0.6429	NPC329688
Remote Similarity	0.6425	NPC31097
Remote Similarity	0.6422	NPC477715
Remote Similarity	0.6422	NPC243716
Remote Similarity	0.6421	NPC276085
Remote Similarity	0.6418	NPC307396
Remote Similarity	0.6414	NPC213468
Remote Similarity	0.641	NPC6982
Remote Similarity	0.6409	NPC272174
Remote Similarity	0.6404	NPC473666
Remote Similarity	0.6402	NPC84317
Remote Similarity	0.6394	NPC171317
Remote Similarity	0.6389	NPC31385
Remote Similarity	0.6389	NPC110602
Remote Similarity	0.6389	NPC75726
Remote Similarity	0.6382	NPC88110
Remote Similarity	0.6381	NPC300183
Remote Similarity	0.638	NPC474896
Remote Similarity	0.6378	NPC242269
Remote Similarity	0.6376	NPC470731
Remote Similarity	0.6373	NPC314333
Remote Similarity	0.6373	NPC471130
Remote Similarity	0.6368	NPC470003
Remote Similarity	0.6364	NPC293917
Remote Similarity	0.6364	NPC106118
Remote Similarity	0.6364	NPC66936
Remote Similarity	0.6359	NPC194411
Remote Similarity	0.6356	NPC56109
Remote Similarity	0.6356	NPC191382
Remote Similarity	0.6355	NPC472323
Remote Similarity	0.6355	NPC270241
Remote Similarity	0.6348	NPC316104
Remote Similarity	0.6348	NPC162417
Remote Similarity	0.6344	NPC109787
Remote Similarity	0.634	NPC56233
Remote Similarity	0.6339	NPC473868
Remote Similarity	0.6339	NPC63157
Remote Similarity	0.6333	NPC249150
Remote Similarity	0.6333	NPC313985
Remote Similarity	0.6333	NPC49196
Remote Similarity	0.6333	NPC195461
Remote Similarity	0.6333	NPC81654
Remote Similarity	0.6333	NPC79129
Remote Similarity	0.6327	NPC477176
Remote Similarity	0.6327	NPC355
Remote Similarity	0.6327	NPC470729
Remote Similarity	0.6323	NPC476817
Remote Similarity	0.6321	NPC271734
Remote Similarity	0.6321	NPC317701
Remote Similarity	0.6318	NPC281049
Remote Similarity	0.6316	NPC473640
Remote Similarity	0.6316	NPC52557
Remote Similarity	0.6316	NPC50503
Remote Similarity	0.6313	NPC267885
Remote Similarity	0.6311	NPC47190
Remote Similarity	0.6311	NPC471386
Remote Similarity	0.631	NPC37548
Remote Similarity	0.6308	NPC471155
Remote Similarity	0.6303	NPC475506
Remote Similarity	0.63	NPC474877
Remote Similarity	0.63	NPC469896
Remote Similarity	0.6296	NPC295021
Remote Similarity	0.6294	NPC472123
Remote Similarity	0.6293	NPC472112
Remote Similarity	0.6287	NPC165495
Remote Similarity	0.6287	NPC472294
Remote Similarity	0.6286	NPC476950
Remote Similarity	0.6286	NPC100321
Remote Similarity	0.6284	NPC54744
Remote Similarity	0.6284	NPC238499
Remote Similarity	0.6281	NPC14325
Remote Similarity	0.6281	NPC68354
Remote Similarity	0.6281	NPC28848
Remote Similarity	0.6278	NPC327095
Remote Similarity	0.6278	NPC312942
Remote Similarity	0.6277	NPC33421
Remote Similarity	0.6276	NPC471943
Remote Similarity	0.6276	NPC65080
Remote Similarity	0.6274	NPC155143
Remote Similarity	0.6269	NPC289776
Remote Similarity	0.6269	NPC191863
Remote Similarity	0.6269	NPC133470
Remote Similarity	0.6269	NPC476231
Remote Similarity	0.6269	NPC88970
Remote Similarity	0.6263	NPC203468
Remote Similarity	0.6263	NPC37423
Remote Similarity	0.6263	NPC149155
Remote Similarity	0.6263	NPC275305
Remote Similarity	0.6263	NPC476297
Remote Similarity	0.6263	NPC110500
Remote Similarity	0.6262	NPC476460
Remote Similarity	0.6262	NPC225400
Remote Similarity	0.6257	NPC21605
Remote Similarity	0.6256	NPC326363
Remote Similarity	0.625	NPC215795
Remote Similarity	0.625	NPC176199
Remote Similarity	0.625	NPC154478
Remote Similarity	0.625	NPC126709
Remote Similarity	0.625	NPC181502
Remote Similarity	0.625	NPC248041
Remote Similarity	0.625	NPC85066
Remote Similarity	0.6244	NPC196251
Remote Similarity	0.6244	NPC63199
Remote Similarity	0.6244	NPC111602
Remote Similarity	0.6244	NPC102338
Remote Similarity	0.6238	NPC19679
Remote Similarity	0.6238	NPC143533
Remote Similarity	0.6237	NPC189116
Remote Similarity	0.6237	NPC478182
Remote Similarity	0.6233	NPC470786
Remote Similarity	0.6233	NPC472538
Remote Similarity	0.6232	NPC472113
Remote Similarity	0.623	NPC88097
Remote Similarity	0.623	NPC312092
Remote Similarity	0.623	NPC285469
Remote Similarity	0.6227	NPC322064
Remote Similarity	0.6225	NPC99428
Remote Similarity	0.6225	NPC235684
Remote Similarity	0.6224	NPC63751
Remote Similarity	0.6224	NPC317430
Remote Similarity	0.6222	NPC19170
Remote Similarity	0.6219	NPC16659
Remote Similarity	0.6218	NPC229173
Remote Similarity	0.6209	NPC268744
Remote Similarity	0.6209	NPC475914
Remote Similarity	0.6209	NPC201266
Remote Similarity	0.6209	NPC474318
Remote Similarity	0.6209	NPC220797
Remote Similarity	0.6209	NPC153123
Remote Similarity	0.6209	NPC192674
Remote Similarity	0.6207	NPC472119
Remote Similarity	0.6207	NPC477003
Remote Similarity	0.6207	NPC258480
Remote Similarity	0.6205	NPC155444
Remote Similarity	0.6203	NPC478186

Drug Structure

NPD7210 OpenBabel08211711362D 42 46 0 0 1 0 0 0 0 0999 V2000 -5.9263 6.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6593 6.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 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 -0.8511 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 4.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 3.6050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8067 2.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 3.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 5.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 6.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 4.3380 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 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 4.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 5.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 6.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 2.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 25 2 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 1 0 0 0 25 36 1 0 0 0 0 26 31 2 3 0 0 0 26 37 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 36 1 0 0 0 0 28 38 2 0 0 0 0 29 30 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015925
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	121879
ChEBI
CAS Number

Drug Properties

Molecular Weight	509.25
ALogP	-1.6289
MLogP	3.66
XLogP	7.223
HDA	9
HBD	3
Rotatable Bonds	11
TPSA	133.38
RO5 Violation	1