NPASS drugs

Drug Information

Drug ID:	NPD7022
Drug Name:	K-877
Molecular Formula:	C28H30N2O6
Canonical SMILES:	COc1ccc(cc1)OCCCN(c1nc2c(o1)cccc2)Cc1cccc(c1)O[C@@H](C(=O)O)CC
Standard InCHI:	InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1
Standard InCHIKey:	ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7022

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	297
0.1-0.2	1877
0.2-0.3	9018
0.3-0.4	4069
0.4-0.5	12103
0.5-0.6	2842
0.6-0.7	662
0.7-0.8	22
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	0.7623	NPC161801
Intermediate Similarity	0.7415	NPC314633
Intermediate Similarity	0.7224	NPC477589
Intermediate Similarity	0.7224	NPC477587
Intermediate Similarity	0.7166	NPC477590
Intermediate Similarity	0.7166	NPC477586
Intermediate Similarity	0.7166	NPC477585
Intermediate Similarity	0.7166	NPC477588
Intermediate Similarity	0.713	NPC286195
Intermediate Similarity	0.7107	NPC257851
Intermediate Similarity	0.7068	NPC475844
Intermediate Similarity	0.7067	NPC230403
Intermediate Similarity	0.7052	NPC314222
Intermediate Similarity	0.7052	NPC196449
Intermediate Similarity	0.705	NPC470042
Intermediate Similarity	0.7033	NPC329631
Intermediate Similarity	0.7026	NPC472287
Intermediate Similarity	0.7026	NPC472286
Intermediate Similarity	0.7016	NPC129897
Intermediate Similarity	0.7008	NPC165964
Intermediate Similarity	0.7004	NPC208898
Intermediate Similarity	0.7	NPC209981
Remote Similarity	0.6972	NPC124300
Remote Similarity	0.6962	NPC316181
Remote Similarity	0.6962	NPC74562
Remote Similarity	0.6962	NPC151781
Remote Similarity	0.6944	NPC316224
Remote Similarity	0.6944	NPC291609
Remote Similarity	0.6923	NPC196718
Remote Similarity	0.6923	NPC473186
Remote Similarity	0.692	NPC38237
Remote Similarity	0.6917	NPC131885
Remote Similarity	0.6917	NPC184408
Remote Similarity	0.6914	NPC205372
Remote Similarity	0.6897	NPC282346
Remote Similarity	0.689	NPC310618
Remote Similarity	0.689	NPC58209
Remote Similarity	0.6885	NPC478006
Remote Similarity	0.6873	NPC318068
Remote Similarity	0.6867	NPC39370
Remote Similarity	0.686	NPC128115
Remote Similarity	0.686	NPC54066
Remote Similarity	0.6855	NPC102593
Remote Similarity	0.6851	NPC321428
Remote Similarity	0.6849	NPC474428
Remote Similarity	0.6846	NPC174576
Remote Similarity	0.684	NPC220408
Remote Similarity	0.6834	NPC472435
Remote Similarity	0.682	NPC39500
Remote Similarity	0.6815	NPC474688
Remote Similarity	0.6802	NPC274640
Remote Similarity	0.6794	NPC185197
Remote Similarity	0.6792	NPC227824
Remote Similarity	0.6784	NPC144381
Remote Similarity	0.6782	NPC258048
Remote Similarity	0.6761	NPC157931
Remote Similarity	0.6761	NPC140296
Remote Similarity	0.6761	NPC187145
Remote Similarity	0.6756	NPC472436
Remote Similarity	0.675	NPC324361
Remote Similarity	0.6746	NPC184680
Remote Similarity	0.6745	NPC160100
Remote Similarity	0.6744	NPC51854
Remote Similarity	0.6736	NPC146418
Remote Similarity	0.6735	NPC144452
Remote Similarity	0.6734	NPC194740
Remote Similarity	0.6732	NPC148889
Remote Similarity	0.6731	NPC314882
Remote Similarity	0.6725	NPC469961
Remote Similarity	0.6724	NPC472284
Remote Similarity	0.6719	NPC470785
Remote Similarity	0.6717	NPC152620
Remote Similarity	0.6708	NPC197141
Remote Similarity	0.6706	NPC166712
Remote Similarity	0.6705	NPC9729
Remote Similarity	0.6705	NPC475301
Remote Similarity	0.6705	NPC326930
Remote Similarity	0.6704	NPC478009
Remote Similarity	0.6704	NPC478010
Remote Similarity	0.6694	NPC186351
Remote Similarity	0.668	NPC188400
Remote Similarity	0.668	NPC476995
Remote Similarity	0.6679	NPC13603
Remote Similarity	0.6679	NPC328928
Remote Similarity	0.6667	NPC187501
Remote Similarity	0.6667	NPC34770
Remote Similarity	0.6654	NPC472434
Remote Similarity	0.6653	NPC132642
Remote Similarity	0.6653	NPC323969
Remote Similarity	0.6653	NPC16066
Remote Similarity	0.6653	NPC475774
Remote Similarity	0.6653	NPC118228
Remote Similarity	0.6641	NPC53255
Remote Similarity	0.6641	NPC85879
Remote Similarity	0.6639	NPC243850
Remote Similarity	0.6629	NPC314056
Remote Similarity	0.6627	NPC41501
Remote Similarity	0.6627	NPC172222
Remote Similarity	0.6625	NPC269367
Remote Similarity	0.6615	NPC203373
Remote Similarity	0.6614	NPC476999
Remote Similarity	0.6614	NPC474701
Remote Similarity	0.6614	NPC15801
Remote Similarity	0.6612	NPC313804
Remote Similarity	0.6612	NPC315804
Remote Similarity	0.6612	NPC236668
Remote Similarity	0.6604	NPC473833
Remote Similarity	0.6604	NPC315467
Remote Similarity	0.6602	NPC472068
Remote Similarity	0.66	NPC476997
Remote Similarity	0.66	NPC471762
Remote Similarity	0.6599	NPC216612
Remote Similarity	0.6599	NPC478141
Remote Similarity	0.6598	NPC312645
Remote Similarity	0.6588	NPC474183
Remote Similarity	0.6588	NPC470784
Remote Similarity	0.6585	NPC225279
Remote Similarity	0.6584	NPC477979
Remote Similarity	0.6584	NPC146976
Remote Similarity	0.6584	NPC50562
Remote Similarity	0.6574	NPC476996
Remote Similarity	0.6574	NPC476998
Remote Similarity	0.6573	NPC51388
Remote Similarity	0.6564	NPC475533
Remote Similarity	0.6564	NPC72715
Remote Similarity	0.6561	NPC323752
Remote Similarity	0.6561	NPC323198
Remote Similarity	0.6557	NPC67658
Remote Similarity	0.6557	NPC62995
Remote Similarity	0.6556	NPC478013
Remote Similarity	0.6556	NPC219664
Remote Similarity	0.6554	NPC230683
Remote Similarity	0.6553	NPC472589
Remote Similarity	0.6552	NPC475190
Remote Similarity	0.655	NPC208364
Remote Similarity	0.655	NPC75179
Remote Similarity	0.6546	NPC179287
Remote Similarity	0.6545	NPC288987
Remote Similarity	0.6545	NPC208084
Remote Similarity	0.6545	NPC308906
Remote Similarity	0.654	NPC472588
Remote Similarity	0.6538	NPC324619
Remote Similarity	0.6538	NPC475315
Remote Similarity	0.6534	NPC476994
Remote Similarity	0.6534	NPC66777
Remote Similarity	0.6528	NPC179896
Remote Similarity	0.6527	NPC473188
Remote Similarity	0.6527	NPC473800
Remote Similarity	0.6524	NPC198401
Remote Similarity	0.6518	NPC472099
Remote Similarity	0.6516	NPC66191
Remote Similarity	0.6516	NPC314817
Remote Similarity	0.6516	NPC316297
Remote Similarity	0.6515	NPC303374
Remote Similarity	0.6504	NPC314270
Remote Similarity	0.6502	NPC472098
Remote Similarity	0.6502	NPC94157
Remote Similarity	0.6502	NPC203168
Remote Similarity	0.65	NPC193238
Remote Similarity	0.6498	NPC470586
Remote Similarity	0.6498	NPC475816
Remote Similarity	0.6494	NPC244536
Remote Similarity	0.6493	NPC471978
Remote Similarity	0.6492	NPC280799
Remote Similarity	0.6491	NPC53534
Remote Similarity	0.6489	NPC472067
Remote Similarity	0.6489	NPC472031
Remote Similarity	0.6489	NPC472066
Remote Similarity	0.6484	NPC285343
Remote Similarity	0.6482	NPC160666
Remote Similarity	0.6481	NPC471979
Remote Similarity	0.648	NPC97746
Remote Similarity	0.6478	NPC168209
Remote Similarity	0.6475	NPC250448
Remote Similarity	0.6475	NPC89508
Remote Similarity	0.6473	NPC287208
Remote Similarity	0.6464	NPC181081
Remote Similarity	0.6464	NPC67401
Remote Similarity	0.6463	NPC295158
Remote Similarity	0.6463	NPC241025
Remote Similarity	0.6462	NPC208522
Remote Similarity	0.6461	NPC242923
Remote Similarity	0.646	NPC478011
Remote Similarity	0.646	NPC478012
Remote Similarity	0.6458	NPC300156
Remote Similarity	0.6457	NPC475720
Remote Similarity	0.6457	NPC474192
Remote Similarity	0.645	NPC173250
Remote Similarity	0.6448	NPC72905
Remote Similarity	0.6445	NPC272549
Remote Similarity	0.6444	NPC317572
Remote Similarity	0.6442	NPC74619
Remote Similarity	0.6436	NPC314176
Remote Similarity	0.6432	NPC475685
Remote Similarity	0.6432	NPC16249
Remote Similarity	0.6431	NPC141053
Remote Similarity	0.6429	NPC120513
Remote Similarity	0.6429	NPC473185
Remote Similarity	0.6426	NPC26543
Remote Similarity	0.6423	NPC477795

Drug Structure

NPD7022 OpenBabel08211711352D 37 40 0 0 1 0 0 0 0 0999 V2000 3.4166 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -1.5933 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 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.0933 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 4.2826 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 33 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 26 2 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 30 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 3 1 1 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006814
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	490.21
ALogP	-1.3877
MLogP	3.66
XLogP	6.136
HDA	4
HBD	1
Rotatable Bonds	16
TPSA	94.26
RO5 Violation	2