NPASS drugs

Drug Information

Drug ID:	NPD7860
Drug Name:
Molecular Formula:	C34H34FN5O7
Canonical SMILES:	OC(=Nc1cc(cc(c1)C(=O)O)C(=O)O)[C@H](Cc1ccccc1F)N=C(c1cc2[nH]cnc2cc1C(=NCC1CCCCCC1)O)O
Standard InCHI:	InChI=1S/C34H34FN5O7/c35-26-10-6-5-9-20(26)14-29(32(43)39-23-12-21(33(44)45)11-22(13-23)34(46)47)40-31(42)25-16-28-27(37-18-38-28)15-24(25)30(41)36-17-19-7-3-1-2-4-8-19/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,41)(H,37,38)(H,39,43)(H,40,42)(H,44,45)(H,46,47)/t29-/m0/s1
Standard InCHIKey:	CUVGKDWFTDAHSS-LJAQVGFWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7860

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	381
0.1-0.2	2240
0.2-0.3	10111
0.3-0.4	12424
0.4-0.5	3218
0.5-0.6	1760
0.6-0.7	741
0.7-0.8	15
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	0.7328	NPC282247
Intermediate Similarity	0.7283	NPC74619
Intermediate Similarity	0.7253	NPC31700
Intermediate Similarity	0.7247	NPC295452
Intermediate Similarity	0.7247	NPC171393
Intermediate Similarity	0.7119	NPC177996
Intermediate Similarity	0.7119	NPC116622
Intermediate Similarity	0.7119	NPC147983
Intermediate Similarity	0.7085	NPC83111
Intermediate Similarity	0.7063	NPC107836
Intermediate Similarity	0.7054	NPC229893
Intermediate Similarity	0.7043	NPC63109
Intermediate Similarity	0.7037	NPC323244
Intermediate Similarity	0.7037	NPC476491
Intermediate Similarity	0.702	NPC471536
Remote Similarity	0.6992	NPC328924
Remote Similarity	0.6939	NPC156003
Remote Similarity	0.692	NPC471603
Remote Similarity	0.6912	NPC477633
Remote Similarity	0.6911	NPC69843
Remote Similarity	0.6901	NPC473317
Remote Similarity	0.6886	NPC195314
Remote Similarity	0.6878	NPC82370
Remote Similarity	0.6855	NPC132329
Remote Similarity	0.6844	NPC278434
Remote Similarity	0.6842	NPC472844
Remote Similarity	0.6838	NPC473376
Remote Similarity	0.6829	NPC187145
Remote Similarity	0.6826	NPC141454
Remote Similarity	0.6822	NPC71238
Remote Similarity	0.6816	NPC125597
Remote Similarity	0.6807	NPC72956
Remote Similarity	0.6797	NPC102008
Remote Similarity	0.6797	NPC474916
Remote Similarity	0.6778	NPC153980
Remote Similarity	0.6778	NPC6865
Remote Similarity	0.6777	NPC473310
Remote Similarity	0.6776	NPC300238
Remote Similarity	0.6752	NPC476073
Remote Similarity	0.6751	NPC116555
Remote Similarity	0.6748	NPC476818
Remote Similarity	0.6741	NPC243058
Remote Similarity	0.6736	NPC54981
Remote Similarity	0.6736	NPC267811
Remote Similarity	0.6726	NPC62749
Remote Similarity	0.6724	NPC131887
Remote Similarity	0.672	NPC207686
Remote Similarity	0.6709	NPC244741
Remote Similarity	0.6708	NPC471194
Remote Similarity	0.6708	NPC471193
Remote Similarity	0.6707	NPC326363
Remote Similarity	0.6704	NPC77101
Remote Similarity	0.6695	NPC314648
Remote Similarity	0.6694	NPC471192
Remote Similarity	0.6682	NPC256268
Remote Similarity	0.6681	NPC57398
Remote Similarity	0.668	NPC267965
Remote Similarity	0.6667	NPC321708
Remote Similarity	0.6667	NPC238945
Remote Similarity	0.6667	NPC471191
Remote Similarity	0.6667	NPC27041
Remote Similarity	0.6653	NPC165599
Remote Similarity	0.6653	NPC319232
Remote Similarity	0.6653	NPC478157
Remote Similarity	0.6653	NPC24370
Remote Similarity	0.6653	NPC271862
Remote Similarity	0.6652	NPC90415
Remote Similarity	0.6652	NPC160381
Remote Similarity	0.6652	NPC67288
Remote Similarity	0.6643	NPC472842
Remote Similarity	0.6639	NPC118940
Remote Similarity	0.6639	NPC75634
Remote Similarity	0.6639	NPC87856
Remote Similarity	0.6639	NPC151976
Remote Similarity	0.6638	NPC54537
Remote Similarity	0.6638	NPC471944
Remote Similarity	0.6637	NPC203635
Remote Similarity	0.6637	NPC111275
Remote Similarity	0.6637	NPC219848
Remote Similarity	0.6629	NPC478006
Remote Similarity	0.6627	NPC472207
Remote Similarity	0.6626	NPC2395
Remote Similarity	0.6626	NPC204491
Remote Similarity	0.6626	NPC203614
Remote Similarity	0.6626	NPC132211
Remote Similarity	0.6626	NPC62995
Remote Similarity	0.6618	NPC477634
Remote Similarity	0.6614	NPC28945
Remote Similarity	0.6613	NPC313884
Remote Similarity	0.6613	NPC235885
Remote Similarity	0.6613	NPC98371
Remote Similarity	0.6612	NPC54744
Remote Similarity	0.661	NPC476874
Remote Similarity	0.6608	NPC476341
Remote Similarity	0.6604	NPC472846
Remote Similarity	0.6601	NPC325976
Remote Similarity	0.66	NPC33949
Remote Similarity	0.6598	NPC9894
Remote Similarity	0.6598	NPC312645
Remote Similarity	0.6597	NPC313345
Remote Similarity	0.6597	NPC314855
Remote Similarity	0.6597	NPC313796
Remote Similarity	0.6597	NPC315638
Remote Similarity	0.6595	NPC202812
Remote Similarity	0.6589	NPC160898
Remote Similarity	0.6588	NPC41679
Remote Similarity	0.6585	NPC276657
Remote Similarity	0.6582	NPC98715
Remote Similarity	0.658	NPC478009
Remote Similarity	0.658	NPC478010
Remote Similarity	0.6573	NPC64216
Remote Similarity	0.6573	NPC51388
Remote Similarity	0.6571	NPC477714
Remote Similarity	0.6571	NPC281049
Remote Similarity	0.6569	NPC314297
Remote Similarity	0.6569	NPC315545
Remote Similarity	0.6569	NPC46225
Remote Similarity	0.6569	NPC243850
Remote Similarity	0.6569	NPC225821
Remote Similarity	0.6564	NPC178858
Remote Similarity	0.6559	NPC474896
Remote Similarity	0.6557	NPC36405
Remote Similarity	0.6556	NPC314834
Remote Similarity	0.6546	NPC141428
Remote Similarity	0.6543	NPC89508
Remote Similarity	0.6543	NPC315467
Remote Similarity	0.6542	NPC258062
Remote Similarity	0.6542	NPC127677
Remote Similarity	0.654	NPC193761
Remote Similarity	0.654	NPC314882
Remote Similarity	0.6537	NPC138370
Remote Similarity	0.6535	NPC94428
Remote Similarity	0.6535	NPC263937
Remote Similarity	0.6533	NPC213468
Remote Similarity	0.6532	NPC31097
Remote Similarity	0.6531	NPC472285
Remote Similarity	0.6531	NPC477715
Remote Similarity	0.6529	NPC320968
Remote Similarity	0.6524	NPC157828
Remote Similarity	0.6524	NPC195239
Remote Similarity	0.6522	NPC89987
Remote Similarity	0.6518	NPC272174
Remote Similarity	0.6515	NPC284102
Remote Similarity	0.6511	NPC265576
Remote Similarity	0.6506	NPC130570
Remote Similarity	0.6502	NPC475778
Remote Similarity	0.6502	NPC294620
Remote Similarity	0.6496	NPC323752
Remote Similarity	0.6496	NPC11445
Remote Similarity	0.6494	NPC57690
Remote Similarity	0.6494	NPC154339
Remote Similarity	0.6493	NPC1203
Remote Similarity	0.6488	NPC234999
Remote Similarity	0.6486	NPC45048
Remote Similarity	0.6482	NPC474701
Remote Similarity	0.6481	NPC267343
Remote Similarity	0.6481	NPC45850
Remote Similarity	0.6478	NPC48317
Remote Similarity	0.6476	NPC71037
Remote Similarity	0.6473	NPC149155
Remote Similarity	0.6473	NPC203468
Remote Similarity	0.6473	NPC110500
Remote Similarity	0.6473	NPC266249
Remote Similarity	0.6468	NPC274640
Remote Similarity	0.6468	NPC227582
Remote Similarity	0.6466	NPC220851
Remote Similarity	0.6463	NPC15102
Remote Similarity	0.646	NPC283219
Remote Similarity	0.6456	NPC252338
Remote Similarity	0.6456	NPC213308
Remote Similarity	0.6456	NPC315491
Remote Similarity	0.6456	NPC45459
Remote Similarity	0.6449	NPC279589
Remote Similarity	0.6448	NPC473312
Remote Similarity	0.6446	NPC478158
Remote Similarity	0.6445	NPC57453
Remote Similarity	0.6444	NPC267885
Remote Similarity	0.644	NPC266192
Remote Similarity	0.6439	NPC153400
Remote Similarity	0.6437	NPC477420
Remote Similarity	0.6437	NPC477418
Remote Similarity	0.6435	NPC235684
Remote Similarity	0.6435	NPC94752
Remote Similarity	0.6432	NPC473362
Remote Similarity	0.6432	NPC166492
Remote Similarity	0.6431	NPC70155
Remote Similarity	0.6423	NPC476114
Remote Similarity	0.6423	NPC322064
Remote Similarity	0.6423	NPC469928
Remote Similarity	0.642	NPC123839
Remote Similarity	0.642	NPC15801
Remote Similarity	0.642	NPC285343
Remote Similarity	0.6416	NPC15573
Remote Similarity	0.6416	NPC217372
Remote Similarity	0.6416	NPC183662
Remote Similarity	0.6414	NPC293917
Remote Similarity	0.6411	NPC74360
Remote Similarity	0.6408	NPC229348
Remote Similarity	0.6405	NPC39679
Remote Similarity	0.6403	NPC191382

Drug Structure

NPD7860 OpenBabel08211712032D 53 57 0 0 1 0 0 0 0 0999 V2000 8.0864 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -7.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -8.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 -2.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -7.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -6.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -6.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -6.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -4.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -7.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -6.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 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 -0.9889 -4.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -6.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -8.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -8.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -5.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -6.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -7.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 26 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 12 23 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 15 24 2 0 0 0 0 15 27 1 0 0 0 0 16 25 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 2 0 0 0 0 18 38 1 0 0 0 0 20 26 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 14 1 1 0 0 0 29 32 1 0 0 0 0 29 40 1 0 0 0 0 30 36 2 3 0 0 0 30 41 1 0 0 0 0 31 40 2 3 0 0 0 31 42 1 0 0 0 0 32 39 2 3 0 0 0 32 43 1 0 0 0 0 33 44 2 0 0 0 0 33 45 1 0 0 0 0 34 46 2 0 0 0 0 34 47 1 0 0 0 0 38 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 45 52 1 0 0 0 0 47 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006696
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9986662
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.24
ALogP	-1.9193
MLogP	3.77
XLogP	6.83
HDA	12
HBD	6
Rotatable Bonds	17
TPSA	201.05
RO5 Violation	4