NPASS drugs

Drug Information

Drug ID:	NPD8250
Drug Name:	Uk432097
Molecular Formula:	C40H47N11O6
Canonical SMILES:	CCN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCN=C(NC1CCN(CC1)c1ccccn1)O)O
Standard InCHI:	InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
Standard InCHIKey:	ZOTHAEBAWXWVID-HXEFRTELSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8250

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	366
0.1-0.2	2413
0.2-0.3	15353
0.3-0.4	8528
0.4-0.5	1848
0.5-0.6	1851
0.6-0.7	497
0.7-0.8	34
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	0.789	NPC158055
Intermediate Similarity	0.7787	NPC107160
Intermediate Similarity	0.7573	NPC69843
Intermediate Similarity	0.7489	NPC250178
Intermediate Similarity	0.7479	NPC238945
Intermediate Similarity	0.7438	NPC89987
Intermediate Similarity	0.7397	NPC21461
Intermediate Similarity	0.7397	NPC160666
Intermediate Similarity	0.7364	NPC64216
Intermediate Similarity	0.7344	NPC476492
Intermediate Similarity	0.7339	NPC320968
Intermediate Similarity	0.7227	NPC281049
Intermediate Similarity	0.7194	NPC471564
Intermediate Similarity	0.7176	NPC478010
Intermediate Similarity	0.7176	NPC478009
Intermediate Similarity	0.7171	NPC478006
Intermediate Similarity	0.7148	NPC314882
Intermediate Similarity	0.7137	NPC315467
Intermediate Similarity	0.7109	NPC476493
Intermediate Similarity	0.7107	NPC327095
Intermediate Similarity	0.7107	NPC312942
Intermediate Similarity	0.7102	NPC297862
Intermediate Similarity	0.7089	NPC75634
Intermediate Similarity	0.7078	NPC40455
Intermediate Similarity	0.7069	NPC155143
Intermediate Similarity	0.7059	NPC54744
Intermediate Similarity	0.7059	NPC477633
Intermediate Similarity	0.7045	NPC475969
Intermediate Similarity	0.7045	NPC475859
Intermediate Similarity	0.7034	NPC162860
Intermediate Similarity	0.7026	NPC475506
Intermediate Similarity	0.7013	NPC100321
Intermediate Similarity	0.7004	NPC477175
Intermediate Similarity	0.7004	NPC470730
Remote Similarity	0.698	NPC19170
Remote Similarity	0.6975	NPC54981
Remote Similarity	0.697	NPC473640
Remote Similarity	0.6962	NPC478158
Remote Similarity	0.6958	NPC478157
Remote Similarity	0.6955	NPC317054
Remote Similarity	0.6949	NPC54420
Remote Similarity	0.6948	NPC165743
Remote Similarity	0.6939	NPC476817
Remote Similarity	0.6914	NPC478011
Remote Similarity	0.6914	NPC478012
Remote Similarity	0.6906	NPC314056
Remote Similarity	0.6889	NPC314176
Remote Similarity	0.6881	NPC168702
Remote Similarity	0.6881	NPC125659
Remote Similarity	0.687	NPC130570
Remote Similarity	0.6867	NPC474767
Remote Similarity	0.686	NPC470731
Remote Similarity	0.6857	NPC471506
Remote Similarity	0.6849	NPC71238
Remote Similarity	0.6844	NPC150447
Remote Similarity	0.6844	NPC472109
Remote Similarity	0.6844	NPC472110
Remote Similarity	0.684	NPC474877
Remote Similarity	0.6829	NPC155444
Remote Similarity	0.6829	NPC253987
Remote Similarity	0.6828	NPC478013
Remote Similarity	0.6827	NPC191382
Remote Similarity	0.6827	NPC56109
Remote Similarity	0.682	NPC223791
Remote Similarity	0.682	NPC107077
Remote Similarity	0.6811	NPC478029
Remote Similarity	0.68	NPC470729
Remote Similarity	0.68	NPC477176
Remote Similarity	0.6798	NPC478028
Remote Similarity	0.6798	NPC313514
Remote Similarity	0.6793	NPC473376
Remote Similarity	0.6786	NPC63279
Remote Similarity	0.678	NPC476874
Remote Similarity	0.678	NPC193761
Remote Similarity	0.6778	NPC314957
Remote Similarity	0.6773	NPC477177
Remote Similarity	0.6772	NPC28945
Remote Similarity	0.6769	NPC213629
Remote Similarity	0.6762	NPC267811
Remote Similarity	0.6759	NPC297642
Remote Similarity	0.6754	NPC94752
Remote Similarity	0.6752	NPC171317
Remote Similarity	0.6735	NPC477714
Remote Similarity	0.6723	NPC313421
Remote Similarity	0.6721	NPC147983
Remote Similarity	0.6721	NPC471192
Remote Similarity	0.6721	NPC177996
Remote Similarity	0.672	NPC476491
Remote Similarity	0.6712	NPC476446
Remote Similarity	0.6712	NPC469813
Remote Similarity	0.6712	NPC78375
Remote Similarity	0.6711	NPC62510
Remote Similarity	0.6708	NPC282247
Remote Similarity	0.6708	NPC116555
Remote Similarity	0.6703	NPC477634
Remote Similarity	0.6696	NPC280852
Remote Similarity	0.6692	NPC472846
Remote Similarity	0.6681	NPC187827
Remote Similarity	0.6681	NPC472105
Remote Similarity	0.6681	NPC265576
Remote Similarity	0.6667	NPC166492
Remote Similarity	0.6667	NPC323927
Remote Similarity	0.6667	NPC110602
Remote Similarity	0.6667	NPC471603
Remote Similarity	0.6667	NPC292361
Remote Similarity	0.6667	NPC75726
Remote Similarity	0.6667	NPC31385
Remote Similarity	0.6667	NPC326363
Remote Similarity	0.6667	NPC473362
Remote Similarity	0.6667	NPC295452
Remote Similarity	0.6667	NPC171393
Remote Similarity	0.6654	NPC472207
Remote Similarity	0.6653	NPC472027
Remote Similarity	0.6653	NPC470732
Remote Similarity	0.6653	NPC293917
Remote Similarity	0.6653	NPC251936
Remote Similarity	0.6638	NPC473763
Remote Similarity	0.6638	NPC117244
Remote Similarity	0.6637	NPC133261
Remote Similarity	0.6627	NPC325976
Remote Similarity	0.6627	NPC314954
Remote Similarity	0.6626	NPC477715
Remote Similarity	0.6624	NPC470497
Remote Similarity	0.6623	NPC472108
Remote Similarity	0.6623	NPC139291
Remote Similarity	0.6622	NPC472122
Remote Similarity	0.6622	NPC24594
Remote Similarity	0.6614	NPC328924
Remote Similarity	0.661	NPC470499
Remote Similarity	0.6599	NPC473310
Remote Similarity	0.6598	NPC471194
Remote Similarity	0.6598	NPC6865
Remote Similarity	0.6598	NPC471193
Remote Similarity	0.6598	NPC153980
Remote Similarity	0.659	NPC239737
Remote Similarity	0.6589	NPC477861
Remote Similarity	0.6587	NPC323244
Remote Similarity	0.6583	NPC314930
Remote Similarity	0.6583	NPC214827
Remote Similarity	0.6578	NPC313897
Remote Similarity	0.6577	NPC477108
Remote Similarity	0.6577	NPC477109
Remote Similarity	0.6577	NPC477107
Remote Similarity	0.6576	NPC285343
Remote Similarity	0.6569	NPC182507
Remote Similarity	0.6559	NPC304926
Remote Similarity	0.6559	NPC476041
Remote Similarity	0.6559	NPC477114
Remote Similarity	0.6557	NPC72956
Remote Similarity	0.6556	NPC475288
Remote Similarity	0.655	NPC472104
Remote Similarity	0.6545	NPC250835
Remote Similarity	0.654	NPC149708
Remote Similarity	0.6538	NPC201831
Remote Similarity	0.6538	NPC17487
Remote Similarity	0.6535	NPC16659
Remote Similarity	0.6531	NPC125181
Remote Similarity	0.6531	NPC263117
Remote Similarity	0.6531	NPC242872
Remote Similarity	0.653	NPC74619
Remote Similarity	0.6523	NPC220852
Remote Similarity	0.6522	NPC475258
Remote Similarity	0.6509	NPC17059
Remote Similarity	0.6508	NPC313884
Remote Similarity	0.6508	NPC98371
Remote Similarity	0.6504	NPC473757
Remote Similarity	0.6502	NPC475024
Remote Similarity	0.6496	NPC33949
Remote Similarity	0.6494	NPC15102
Remote Similarity	0.6494	NPC188387
Remote Similarity	0.6494	NPC163421
Remote Similarity	0.6493	NPC63109
Remote Similarity	0.6492	NPC79386
Remote Similarity	0.6491	NPC14812
Remote Similarity	0.6491	NPC265710
Remote Similarity	0.649	NPC242923
Remote Similarity	0.6486	NPC474217
Remote Similarity	0.6482	NPC319232
Remote Similarity	0.6482	NPC24370
Remote Similarity	0.6475	NPC39092
Remote Similarity	0.6473	NPC317701
Remote Similarity	0.6466	NPC174788
Remote Similarity	0.646	NPC314603
Remote Similarity	0.6459	NPC323752
Remote Similarity	0.6457	NPC33382
Remote Similarity	0.645	NPC228835
Remote Similarity	0.6449	NPC475422
Remote Similarity	0.6444	NPC222174
Remote Similarity	0.6443	NPC125597
Remote Similarity	0.6441	NPC71079
Remote Similarity	0.6437	NPC81175
Remote Similarity	0.6434	NPC87755
Remote Similarity	0.6426	NPC472434
Remote Similarity	0.6426	NPC472285
Remote Similarity	0.642	NPC935
Remote Similarity	0.642	NPC267078
Remote Similarity	0.6417	NPC132631
Remote Similarity	0.6417	NPC909
Remote Similarity	0.6417	NPC103687
Remote Similarity	0.6417	NPC475338

Drug Structure

NPD8250 OpenBabel08211713002D 64 70 0 0 1 0 0 0 0 0999 V2000 -1.3338 3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -3.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -8.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -4.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -7.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -7.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0705 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9366 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -3.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -5.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -6.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -6.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4725 -3.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9366 -1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -3.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -4.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4725 -1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -4.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -4.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -6.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -5.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 -1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3218 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -3.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7404 -4.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 2.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0705 -2.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -3.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -5.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -3.6168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -1.4476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -3.6168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -3.6168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 -2.1168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 0.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -4.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -5.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -3.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -3.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 0.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4725 -4.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 41 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 29 2 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 18 42 2 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 50 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 46 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 29 42 1 0 0 0 0 29 50 1 0 0 0 0 30 34 2 0 0 0 0 30 36 1 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 1 0 0 0 32 39 1 0 0 0 0 32 53 1 1 0 0 0 33 37 1 6 0 0 0 33 57 1 0 0 0 0 34 45 1 0 0 0 0 34 48 1 0 0 0 0 35 38 1 0 0 0 0 35 48 2 0 0 0 0 35 49 1 0 0 0 0 36 49 2 0 0 0 0 36 51 1 0 0 0 0 37 41 2 3 0 0 0 37 54 1 0 0 0 0 38 43 1 0 0 0 0 38 55 2 0 0 0 0 39 51 1 6 0 0 0 39 57 1 0 0 0 0 40 44 2 3 0 0 0 40 47 1 0 0 0 0 40 56 1 0 0 0 0 43 58 1 0 0 0 0 45 59 1 0 0 0 0 47 60 1 0 0 0 0 52 61 1 0 0 0 0 53 62 1 0 0 0 0 54 63 1 0 0 0 0 56 64 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008968
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9833519
ChEBI
CAS Number

Drug Properties

Molecular Weight	777.37
ALogP	-3.0837
MLogP	3.99
XLogP	7.04
HDA	17
HBD	7
Rotatable Bonds	21
TPSA	227.76
RO5 Violation	4