NPASS drugs

Drug Information

Drug ID:	NPD7543
Drug Name:	MK-3207
Molecular Formula:	C31H29F2N5O3
Canonical SMILES:	O=C(CN1[C@@H](CNC2(C1=O)CCCC2)c1cc(F)cc(c1)F)Nc1ccc2c(c1)C[C@@]1(C2)C(=Nc2c1cccn2)O
Standard InCHI:	InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
Standard InCHIKey:	AZAANWYREOQRFB-SETSBSEESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7543

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	406
0.1-0.2	2158
0.2-0.3	11862
0.3-0.4	11899
0.4-0.5	2069
0.5-0.6	1882
0.6-0.7	601
0.7-0.8	13
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	0.7281	NPC470730
Intermediate Similarity	0.7281	NPC477175
Intermediate Similarity	0.7249	NPC475969
Intermediate Similarity	0.7249	NPC475859
Intermediate Similarity	0.7217	NPC165743
Intermediate Similarity	0.7198	NPC94752
Intermediate Similarity	0.713	NPC470731
Intermediate Similarity	0.7061	NPC476817
Intermediate Similarity	0.7056	NPC470729
Intermediate Similarity	0.7056	NPC477176
Intermediate Similarity	0.7026	NPC474877
Intermediate Similarity	0.7026	NPC477177
Intermediate Similarity	0.7019	NPC472294
Remote Similarity	0.6996	NPC471194
Remote Similarity	0.6996	NPC471193
Remote Similarity	0.6972	NPC476073
Remote Similarity	0.6966	NPC63279
Remote Similarity	0.6951	NPC72956
Remote Similarity	0.6947	NPC477715
Remote Similarity	0.6936	NPC297642
Remote Similarity	0.693	NPC272174
Remote Similarity	0.692	NPC153980
Remote Similarity	0.692	NPC6865
Remote Similarity	0.6916	NPC477714
Remote Similarity	0.6909	NPC473376
Remote Similarity	0.6903	NPC470732
Remote Similarity	0.6887	NPC213629
Remote Similarity	0.687	NPC155444
Remote Similarity	0.687	NPC327095
Remote Similarity	0.687	NPC31097
Remote Similarity	0.687	NPC312942
Remote Similarity	0.6867	NPC191382
Remote Similarity	0.6867	NPC56109
Remote Similarity	0.6866	NPC171317
Remote Similarity	0.6857	NPC228835
Remote Similarity	0.6849	NPC300183
Remote Similarity	0.684	NPC40455
Remote Similarity	0.684	NPC17059
Remote Similarity	0.6828	NPC471192
Remote Similarity	0.6828	NPC147983
Remote Similarity	0.6828	NPC177996
Remote Similarity	0.6826	NPC474896
Remote Similarity	0.681	NPC19170
Remote Similarity	0.68	NPC54981
Remote Similarity	0.6784	NPC478157
Remote Similarity	0.6771	NPC54420
Remote Similarity	0.6769	NPC281049
Remote Similarity	0.6766	NPC69843
Remote Similarity	0.6752	NPC476491
Remote Similarity	0.6746	NPC248462
Remote Similarity	0.6746	NPC213468
Remote Similarity	0.6746	NPC11126
Remote Similarity	0.6744	NPC473763
Remote Similarity	0.6744	NPC117244
Remote Similarity	0.674	NPC282247
Remote Similarity	0.6736	NPC28945
Remote Similarity	0.6729	NPC321708
Remote Similarity	0.6726	NPC320968
Remote Similarity	0.6723	NPC297862
Remote Similarity	0.6712	NPC265576
Remote Similarity	0.6712	NPC131887
Remote Similarity	0.6711	NPC162860
Remote Similarity	0.6711	NPC478158
Remote Similarity	0.6698	NPC95783
Remote Similarity	0.6697	NPC11445
Remote Similarity	0.6696	NPC473310
Remote Similarity	0.6696	NPC75634
Remote Similarity	0.6683	NPC98187
Remote Similarity	0.6682	NPC293917
Remote Similarity	0.6682	NPC100321
Remote Similarity	0.6667	NPC71238
Remote Similarity	0.6667	NPC54744
Remote Similarity	0.6651	NPC157828
Remote Similarity	0.6651	NPC195239
Remote Similarity	0.6635	NPC161861
Remote Similarity	0.6635	NPC477976
Remote Similarity	0.6624	NPC116622
Remote Similarity	0.6624	NPC64216
Remote Similarity	0.6619	NPC64436
Remote Similarity	0.6589	NPC308931
Remote Similarity	0.6589	NPC99939
Remote Similarity	0.6589	NPC15102
Remote Similarity	0.6578	NPC475288
Remote Similarity	0.657	NPC63751
Remote Similarity	0.6569	NPC89987
Remote Similarity	0.6561	NPC473640
Remote Similarity	0.6557	NPC16659
Remote Similarity	0.6555	NPC326363
Remote Similarity	0.655	NPC110602
Remote Similarity	0.655	NPC31385
Remote Similarity	0.655	NPC75726
Remote Similarity	0.6547	NPC475506
Remote Similarity	0.6542	NPC165495
Remote Similarity	0.654	NPC59269
Remote Similarity	0.6538	NPC194411
Remote Similarity	0.6524	NPC203468
Remote Similarity	0.6524	NPC110500
Remote Similarity	0.6524	NPC469938
Remote Similarity	0.6524	NPC149155
Remote Similarity	0.6523	NPC315467
Remote Similarity	0.6518	NPC155143
Remote Similarity	0.6515	NPC325976
Remote Similarity	0.6511	NPC253987
Remote Similarity	0.6509	NPC265710
Remote Similarity	0.6509	NPC126709
Remote Similarity	0.6509	NPC248041
Remote Similarity	0.6509	NPC283219
Remote Similarity	0.6502	NPC252338
Remote Similarity	0.6495	NPC470205
Remote Similarity	0.6493	NPC267885
Remote Similarity	0.6491	NPC223791
Remote Similarity	0.6491	NPC107077
Remote Similarity	0.649	NPC171393
Remote Similarity	0.649	NPC295452
Remote Similarity	0.6489	NPC98715
Remote Similarity	0.6486	NPC477044
Remote Similarity	0.6486	NPC477041
Remote Similarity	0.6484	NPC47190
Remote Similarity	0.6481	NPC17273
Remote Similarity	0.6481	NPC475736
Remote Similarity	0.6481	NPC135601
Remote Similarity	0.6481	NPC62749
Remote Similarity	0.6481	NPC141612
Remote Similarity	0.6476	NPC473362
Remote Similarity	0.6476	NPC166492
Remote Similarity	0.6473	NPC220852
Remote Similarity	0.6471	NPC186351
Remote Similarity	0.6462	NPC14113
Remote Similarity	0.6462	NPC68354
Remote Similarity	0.6462	NPC145885
Remote Similarity	0.6462	NPC84827
Remote Similarity	0.6461	NPC285343
Remote Similarity	0.646	NPC477043
Remote Similarity	0.6457	NPC477045
Remote Similarity	0.6447	NPC127677
Remote Similarity	0.6447	NPC258062
Remote Similarity	0.6445	NPC37423
Remote Similarity	0.6445	NPC275305
Remote Similarity	0.6442	NPC56233
Remote Similarity	0.6441	NPC227582
Remote Similarity	0.6438	NPC469727
Remote Similarity	0.6434	NPC478009
Remote Similarity	0.6434	NPC478010
Remote Similarity	0.6434	NPC41679
Remote Similarity	0.6432	NPC472064
Remote Similarity	0.6432	NPC471191
Remote Similarity	0.6429	NPC470497
Remote Similarity	0.6429	NPC475338
Remote Similarity	0.6429	NPC909
Remote Similarity	0.6425	NPC476118
Remote Similarity	0.6419	NPC19679
Remote Similarity	0.6416	NPC317701
Remote Similarity	0.6415	NPC203754
Remote Similarity	0.6415	NPC150048
Remote Similarity	0.6413	NPC470499
Remote Similarity	0.6411	NPC78020
Remote Similarity	0.6411	NPC201700
Remote Similarity	0.6411	NPC317430
Remote Similarity	0.6406	NPC324611
Remote Similarity	0.6406	NPC235684
Remote Similarity	0.6406	NPC478077
Remote Similarity	0.6404	NPC225821
Remote Similarity	0.6404	NPC46225
Remote Similarity	0.6402	NPC471997
Remote Similarity	0.6402	NPC91179
Remote Similarity	0.6395	NPC251936
Remote Similarity	0.6394	NPC477975
Remote Similarity	0.6393	NPC184225
Remote Similarity	0.6389	NPC467063
Remote Similarity	0.6389	NPC314882
Remote Similarity	0.6385	NPC15573
Remote Similarity	0.6385	NPC240088
Remote Similarity	0.6385	NPC183662
Remote Similarity	0.6385	NPC151939
Remote Similarity	0.6385	NPC473380
Remote Similarity	0.6385	NPC111275
Remote Similarity	0.6385	NPC217372
Remote Similarity	0.6377	NPC194881
Remote Similarity	0.6375	NPC156003
Remote Similarity	0.6372	NPC328596
Remote Similarity	0.6372	NPC476874
Remote Similarity	0.6372	NPC328318
Remote Similarity	0.6368	NPC238945
Remote Similarity	0.6364	NPC49954
Remote Similarity	0.6364	NPC160105
Remote Similarity	0.6364	NPC276430
Remote Similarity	0.6364	NPC474561
Remote Similarity	0.636	NPC319232
Remote Similarity	0.636	NPC24370
Remote Similarity	0.6359	NPC163421
Remote Similarity	0.6359	NPC56765
Remote Similarity	0.6359	NPC307396
Remote Similarity	0.6359	NPC188387
Remote Similarity	0.6355	NPC219336
Remote Similarity	0.6355	NPC470233
Remote Similarity	0.6354	NPC282398
Remote Similarity	0.6353	NPC478006
Remote Similarity	0.6352	NPC250835
Remote Similarity	0.6351	NPC294693
Remote Similarity	0.635	NPC314176

Drug Structure

NPD7543 OpenBabel08211712022D 44 50 0 0 1 0 0 0 0 0999 V2000 -1.0827 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 -4.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 -3.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6751 -4.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1399 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -2.0000 0.0000 C 0 0 1 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 5.1962 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8830 -3.1691 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 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1399 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8798 -0.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5489 0.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 23 2 0 0 0 0 7 31 1 0 0 0 0 8 31 1 0 0 0 0 9 34 2 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 22 2 0 0 0 0 12 20 2 0 0 0 0 12 23 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 25 1 0 0 0 0 16 35 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 25 19 1 1 0 0 0 25 38 1 0 0 0 0 26 36 1 0 0 0 0 26 39 2 0 0 0 0 27 34 1 0 0 0 0 27 37 1 0 0 0 0 28 30 1 0 0 0 0 28 37 2 0 0 0 0 28 40 1 0 0 0 0 29 31 1 0 0 0 0 29 38 1 0 0 0 0 29 41 2 0 0 0 0 30 14 1 6 0 0 0 31 35 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012116
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	557.22
ALogP	-0.8599
MLogP	3.77
XLogP	4.355
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	106.92
RO5 Violation	0