NPASS drugs

Drug Information

Drug ID:	NPD7502
Drug Name:
Molecular Formula:	C30H42N8O3
Canonical SMILES:	O[C@@H]1[C@@H](CN([C@@H]2C[C@@H](C2)CCc2nc3c([nH]2)cc(cc3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
Standard InCHIKey:	LXFOLMYKSYSZQS-LURJZOHASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7502

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	394
0.1-0.2	2679
0.2-0.3	18484
0.3-0.4	5478
0.4-0.5	1738
0.5-0.6	1659
0.6-0.7	443
0.7-0.8	14
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	0.8079	NPC158055
Intermediate Similarity	0.7586	NPC107160
Intermediate Similarity	0.7511	NPC250178
Intermediate Similarity	0.7489	NPC160666
Intermediate Similarity	0.7415	NPC21461
Intermediate Similarity	0.7227	NPC69843
Intermediate Similarity	0.7225	NPC71238
Intermediate Similarity	0.7183	NPC150447
Intermediate Similarity	0.7143	NPC476492
Intermediate Similarity	0.713	NPC54981
Intermediate Similarity	0.7124	NPC238945
Intermediate Similarity	0.7076	NPC471506
Intermediate Similarity	0.7032	NPC313514
Intermediate Similarity	0.7	NPC314957
Intermediate Similarity	0.7	NPC471564
Remote Similarity	0.6987	NPC98371
Remote Similarity	0.6987	NPC313884
Remote Similarity	0.6963	NPC317054
Remote Similarity	0.6946	NPC130570
Remote Similarity	0.6936	NPC472027
Remote Similarity	0.6917	NPC476493
Remote Similarity	0.691	NPC320968
Remote Similarity	0.6875	NPC64216
Remote Similarity	0.6855	NPC472207
Remote Similarity	0.6851	NPC473757
Remote Similarity	0.6851	NPC54744
Remote Similarity	0.6816	NPC89987
Remote Similarity	0.681	NPC166492
Remote Similarity	0.681	NPC300238
Remote Similarity	0.681	NPC473362
Remote Similarity	0.6809	NPC471603
Remote Similarity	0.6806	NPC313897
Remote Similarity	0.678	NPC282247
Remote Similarity	0.6765	NPC267811
Remote Similarity	0.6723	NPC251936
Remote Similarity	0.6721	NPC475258
Remote Similarity	0.6712	NPC141377
Remote Similarity	0.6692	NPC472846
Remote Similarity	0.6681	NPC250835
Remote Similarity	0.6681	NPC162860
Remote Similarity	0.6681	NPC265576
Remote Similarity	0.6667	NPC171393
Remote Similarity	0.6667	NPC39092
Remote Similarity	0.6667	NPC295452
Remote Similarity	0.6653	NPC475422
Remote Similarity	0.6652	NPC474177
Remote Similarity	0.6651	NPC125659
Remote Similarity	0.6651	NPC168702
Remote Similarity	0.6638	NPC116555
Remote Similarity	0.6638	NPC87755
Remote Similarity	0.6638	NPC193761
Remote Similarity	0.6627	NPC81175
Remote Similarity	0.6622	NPC65215
Remote Similarity	0.6622	NPC472108
Remote Similarity	0.6622	NPC173028
Remote Similarity	0.6622	NPC139291
Remote Similarity	0.6612	NPC475338
Remote Similarity	0.6612	NPC909
Remote Similarity	0.6599	NPC470730
Remote Similarity	0.6599	NPC477175
Remote Similarity	0.6599	NPC470729
Remote Similarity	0.6599	NPC477176
Remote Similarity	0.6598	NPC473310
Remote Similarity	0.6596	NPC54420
Remote Similarity	0.6595	NPC475506
Remote Similarity	0.6588	NPC239737
Remote Similarity	0.6587	NPC114209
Remote Similarity	0.6578	NPC317030
Remote Similarity	0.6578	NPC204565
Remote Similarity	0.6573	NPC477177
Remote Similarity	0.6573	NPC475969
Remote Similarity	0.6573	NPC474877
Remote Similarity	0.6573	NPC475859
Remote Similarity	0.6571	NPC469975
Remote Similarity	0.6569	NPC475602
Remote Similarity	0.6569	NPC477633
Remote Similarity	0.6567	NPC155143
Remote Similarity	0.6565	NPC229332
Remote Similarity	0.6562	NPC188387
Remote Similarity	0.6562	NPC15102
Remote Similarity	0.6562	NPC163421
Remote Similarity	0.6562	NPC107836
Remote Similarity	0.6561	NPC133261
Remote Similarity	0.6557	NPC155444
Remote Similarity	0.6553	NPC475288
Remote Similarity	0.655	NPC133366
Remote Similarity	0.6547	NPC472109
Remote Similarity	0.6547	NPC472110
Remote Similarity	0.6547	NPC19679
Remote Similarity	0.6546	NPC165743
Remote Similarity	0.654	NPC107077
Remote Similarity	0.654	NPC223791
Remote Similarity	0.654	NPC478158
Remote Similarity	0.6538	NPC103388
Remote Similarity	0.6537	NPC473640
Remote Similarity	0.6533	NPC474707
Remote Similarity	0.6529	NPC281049
Remote Similarity	0.6524	NPC469308
Remote Similarity	0.652	NPC95783
Remote Similarity	0.652	NPC63279
Remote Similarity	0.6518	NPC472294
Remote Similarity	0.6512	NPC470203
Remote Similarity	0.6511	NPC473376
Remote Similarity	0.6509	NPC100321
Remote Similarity	0.6502	NPC314394
Remote Similarity	0.6502	NPC233936
Remote Similarity	0.65	NPC329688
Remote Similarity	0.65	NPC314882
Remote Similarity	0.65	NPC189812
Remote Similarity	0.6498	NPC471891
Remote Similarity	0.6496	NPC476874
Remote Similarity	0.6494	NPC297642
Remote Similarity	0.6492	NPC191382
Remote Similarity	0.6492	NPC56109
Remote Similarity	0.6489	NPC63109
Remote Similarity	0.6489	NPC62510
Remote Similarity	0.6489	NPC472843
Remote Similarity	0.6486	NPC14812
Remote Similarity	0.6473	NPC478157
Remote Similarity	0.6465	NPC470204
Remote Similarity	0.6458	NPC75634
Remote Similarity	0.6446	NPC470732
Remote Similarity	0.6446	NPC470731
Remote Similarity	0.6444	NPC126066
Remote Similarity	0.6441	NPC59269
Remote Similarity	0.644	NPC470323
Remote Similarity	0.6426	NPC156003
Remote Similarity	0.642	NPC477114
Remote Similarity	0.6417	NPC478029
Remote Similarity	0.6414	NPC267078
Remote Similarity	0.6414	NPC935
Remote Similarity	0.6406	NPC40779
Remote Similarity	0.6406	NPC317105
Remote Similarity	0.6404	NPC213629
Remote Similarity	0.6402	NPC478006
Remote Similarity	0.64	NPC48938
Remote Similarity	0.6396	NPC280852
Remote Similarity	0.6396	NPC472122
Remote Similarity	0.6396	NPC24594
Remote Similarity	0.6395	NPC171317
Remote Similarity	0.6393	NPC317430
Remote Similarity	0.6389	NPC474357
Remote Similarity	0.6386	NPC476491
Remote Similarity	0.6386	NPC6215
Remote Similarity	0.6381	NPC315467
Remote Similarity	0.638	NPC314603
Remote Similarity	0.638	NPC472123
Remote Similarity	0.6375	NPC5145
Remote Similarity	0.6368	NPC68354
Remote Similarity	0.636	NPC314954
Remote Similarity	0.6357	NPC478009
Remote Similarity	0.6357	NPC478010
Remote Similarity	0.6353	NPC30540
Remote Similarity	0.6352	NPC232130
Remote Similarity	0.635	NPC472845
Remote Similarity	0.6347	NPC160105
Remote Similarity	0.6343	NPC263117
Remote Similarity	0.6343	NPC125181
Remote Similarity	0.6343	NPC242872
Remote Similarity	0.634	NPC74619
Remote Similarity	0.6339	NPC478028
Remote Similarity	0.6332	NPC46413
Remote Similarity	0.633	NPC311276
Remote Similarity	0.6328	NPC477861
Remote Similarity	0.6327	NPC477714
Remote Similarity	0.6327	NPC472444
Remote Similarity	0.6322	NPC472031
Remote Similarity	0.6322	NPC472066
Remote Similarity	0.6322	NPC472067
Remote Similarity	0.6316	NPC42483
Remote Similarity	0.6311	NPC472105
Remote Similarity	0.6311	NPC187827
Remote Similarity	0.6305	NPC125597
Remote Similarity	0.6301	NPC470508
Remote Similarity	0.63	NPC284678
Remote Similarity	0.6299	NPC94428
Remote Similarity	0.6299	NPC263937
Remote Similarity	0.6298	NPC293917
Remote Similarity	0.6298	NPC32200
Remote Similarity	0.6298	NPC474767
Remote Similarity	0.6295	NPC253580
Remote Similarity	0.629	NPC280548
Remote Similarity	0.6286	NPC476041
Remote Similarity	0.6286	NPC304926
Remote Similarity	0.6279	NPC120070
Remote Similarity	0.6279	NPC476219
Remote Similarity	0.6279	NPC476297
Remote Similarity	0.6279	NPC17487
Remote Similarity	0.6279	NPC201831
Remote Similarity	0.6278	NPC472586
Remote Similarity	0.6278	NPC37423
Remote Similarity	0.6278	NPC275305
Remote Similarity	0.6277	NPC477634
Remote Similarity	0.6273	NPC474561
Remote Similarity	0.6273	NPC49217
Remote Similarity	0.6273	NPC49954
Remote Similarity	0.6273	NPC54988
Remote Similarity	0.6267	NPC270009
Remote Similarity	0.6266	NPC195314
Remote Similarity	0.6262	NPC472834

Drug Structure

NPD7502 OpenBabel08211712022D 46 51 0 0 1 0 0 0 0 0999 V2000 3.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 6.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 5.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 6.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 3.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 4.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -5.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1147 5.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5971 3.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 -3.3801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1554 2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 -4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -4.3678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8900 -4.8218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0215 -3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -3.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -4.1147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3735 6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -3.9274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9692 -2.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -2.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 -5.0057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 2.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 3.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -4.2711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -4.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -5.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -3.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7512 -3.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9649 -4.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 3.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -5.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -6.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 37 1 0 0 0 0 14 32 2 0 0 0 0 14 33 1 0 0 0 0 15 34 2 0 0 0 0 15 38 1 0 0 0 0 16 37 1 0 0 0 0 17 6 1 1 0 0 0 18 30 1 0 0 0 0 19 37 1 1 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 13 1 1 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 6 0 0 0 26 29 1 0 0 0 0 26 40 1 6 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 38 1 0 0 0 0 29 38 1 1 0 0 0 29 41 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 36 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.34
ALogP	-0.4953
MLogP	3.55
XLogP	4.296
HDA	11
HBD	4
Rotatable Bonds	17
TPSA	151.23
RO5 Violation	1