NPASS drugs

Drug Information

Drug ID:	NPD6259
Drug Name:	MK-0731
Molecular Formula:	C25H28F3N3O2
Canonical SMILES:	OC[C@]1(C=C(CN1C(=O)N([C@H]1CCN(C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1
Standard InCHI:	InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
Standard InCHIKey:	MYBGWENAVMIGMM-GIFXNVAJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6259

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	93
0.1-0.2	772
0.2-0.3	3504
0.3-0.4	12494
0.4-0.5	11454
0.5-0.6	2320
0.6-0.7	250
0.7-0.8	3
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	0.7323	NPC292758
Intermediate Similarity	0.7323	NPC65855
Intermediate Similarity	0.7059	NPC314192
Remote Similarity	0.6985	NPC326232
Remote Similarity	0.6906	NPC307020
Remote Similarity	0.6866	NPC101139
Remote Similarity	0.686	NPC470926
Remote Similarity	0.6825	NPC228400
Remote Similarity	0.6825	NPC214200
Remote Similarity	0.6815	NPC470544
Remote Similarity	0.6781	NPC474811
Remote Similarity	0.6781	NPC474787
Remote Similarity	0.6781	NPC9687
Remote Similarity	0.6781	NPC475598
Remote Similarity	0.6781	NPC476102
Remote Similarity	0.6781	NPC118099
Remote Similarity	0.6781	NPC151706
Remote Similarity	0.6781	NPC79465
Remote Similarity	0.6781	NPC76785
Remote Similarity	0.6781	NPC90194
Remote Similarity	0.6781	NPC273907
Remote Similarity	0.6781	NPC260045
Remote Similarity	0.6781	NPC293377
Remote Similarity	0.6781	NPC474855
Remote Similarity	0.6781	NPC475318
Remote Similarity	0.6781	NPC49577
Remote Similarity	0.6765	NPC470545
Remote Similarity	0.6739	NPC476990
Remote Similarity	0.6715	NPC470546
Remote Similarity	0.6713	NPC469666
Remote Similarity	0.6691	NPC202521
Remote Similarity	0.6667	NPC33742
Remote Similarity	0.6667	NPC285394
Remote Similarity	0.6643	NPC317474
Remote Similarity	0.6643	NPC213126
Remote Similarity	0.6643	NPC84281
Remote Similarity	0.6643	NPC169485
Remote Similarity	0.6643	NPC252878
Remote Similarity	0.6643	NPC291027
Remote Similarity	0.6641	NPC329375
Remote Similarity	0.6615	NPC211551
Remote Similarity	0.6615	NPC473418
Remote Similarity	0.6597	NPC40488
Remote Similarity	0.6596	NPC6975
Remote Similarity	0.6596	NPC46427
Remote Similarity	0.6593	NPC35850
Remote Similarity	0.6593	NPC276949
Remote Similarity	0.6587	NPC311242
Remote Similarity	0.6575	NPC8761
Remote Similarity	0.6575	NPC44805
Remote Similarity	0.6571	NPC71684
Remote Similarity	0.6552	NPC69496
Remote Similarity	0.6507	NPC157311
Remote Similarity	0.6503	NPC474847
Remote Similarity	0.649	NPC243162
Remote Similarity	0.6489	NPC476198
Remote Similarity	0.6483	NPC473322
Remote Similarity	0.648	NPC471309
Remote Similarity	0.6463	NPC257390
Remote Similarity	0.6463	NPC325479
Remote Similarity	0.646	NPC471122
Remote Similarity	0.6452	NPC472100
Remote Similarity	0.6444	NPC269340
Remote Similarity	0.6443	NPC473360
Remote Similarity	0.6429	NPC329430
Remote Similarity	0.6419	NPC245836
Remote Similarity	0.6419	NPC233910
Remote Similarity	0.6412	NPC304761
Remote Similarity	0.6412	NPC150254
Remote Similarity	0.6412	NPC147000
Remote Similarity	0.6412	NPC226778
Remote Similarity	0.6402	NPC471124
Remote Similarity	0.64	NPC478140
Remote Similarity	0.6395	NPC255447
Remote Similarity	0.6389	NPC171372
Remote Similarity	0.6385	NPC239854
Remote Similarity	0.6382	NPC150712
Remote Similarity	0.6371	NPC172128
Remote Similarity	0.637	NPC111428
Remote Similarity	0.6358	NPC77992
Remote Similarity	0.6345	NPC136453
Remote Similarity	0.634	NPC186284
Remote Similarity	0.634	NPC22082
Remote Similarity	0.6335	NPC315257
Remote Similarity	0.6323	NPC472103
Remote Similarity	0.6316	NPC471447
Remote Similarity	0.6316	NPC130898
Remote Similarity	0.6316	NPC474973
Remote Similarity	0.6316	NPC474804
Remote Similarity	0.6306	NPC212799
Remote Similarity	0.6301	NPC239990
Remote Similarity	0.6301	NPC152850
Remote Similarity	0.6301	NPC105114
Remote Similarity	0.6301	NPC319766
Remote Similarity	0.6301	NPC89923
Remote Similarity	0.6301	NPC71933
Remote Similarity	0.6299	NPC161972
Remote Similarity	0.6299	NPC303045
Remote Similarity	0.6296	NPC158854
Remote Similarity	0.6291	NPC127741
Remote Similarity	0.629	NPC470877
Remote Similarity	0.6288	NPC113326
Remote Similarity	0.6288	NPC224610
Remote Similarity	0.6288	NPC88267
Remote Similarity	0.6288	NPC194390
Remote Similarity	0.6284	NPC130309
Remote Similarity	0.6276	NPC477248
Remote Similarity	0.6276	NPC477249
Remote Similarity	0.6272	NPC470548
Remote Similarity	0.6268	NPC302169
Remote Similarity	0.626	NPC327226
Remote Similarity	0.626	NPC291610
Remote Similarity	0.6258	NPC471680
Remote Similarity	0.625	NPC175726
Remote Similarity	0.625	NPC474082
Remote Similarity	0.625	NPC274026
Remote Similarity	0.625	NPC25565
Remote Similarity	0.6242	NPC264589
Remote Similarity	0.6241	NPC143516
Remote Similarity	0.6241	NPC220698
Remote Similarity	0.624	NPC159178
Remote Similarity	0.624	NPC141139
Remote Similarity	0.624	NPC209764
Remote Similarity	0.624	NPC78041
Remote Similarity	0.624	NPC316108
Remote Similarity	0.624	NPC121872
Remote Similarity	0.624	NPC74936
Remote Similarity	0.624	NPC471307
Remote Similarity	0.6234	NPC161069
Remote Similarity	0.6233	NPC65310
Remote Similarity	0.6228	NPC33507
Remote Similarity	0.622	NPC73644
Remote Similarity	0.6218	NPC314114
Remote Similarity	0.6214	NPC285926
Remote Similarity	0.6214	NPC14672
Remote Similarity	0.6214	NPC315276
Remote Similarity	0.6209	NPC469560
Remote Similarity	0.6209	NPC163392
Remote Similarity	0.6209	NPC239762
Remote Similarity	0.6207	NPC22746
Remote Similarity	0.6207	NPC222466
Remote Similarity	0.6203	NPC254798
Remote Similarity	0.6202	NPC473501
Remote Similarity	0.6202	NPC475439
Remote Similarity	0.62	NPC313663
Remote Similarity	0.62	NPC287401
Remote Similarity	0.6198	NPC104070
Remote Similarity	0.619	NPC226438
Remote Similarity	0.6183	NPC316797
Remote Similarity	0.6182	NPC472120
Remote Similarity	0.6182	NPC59028
Remote Similarity	0.6182	NPC472101
Remote Similarity	0.6182	NPC92191
Remote Similarity	0.6182	NPC472117
Remote Similarity	0.6176	NPC24777
Remote Similarity	0.6174	NPC120251
Remote Similarity	0.6172	NPC58674
Remote Similarity	0.6169	NPC476989
Remote Similarity	0.6164	NPC101719
Remote Similarity	0.6164	NPC473491
Remote Similarity	0.6159	NPC132847
Remote Similarity	0.6159	NPC474473
Remote Similarity	0.6154	NPC303611
Remote Similarity	0.6154	NPC108606
Remote Similarity	0.6154	NPC226096
Remote Similarity	0.6154	NPC355
Remote Similarity	0.6154	NPC200964
Remote Similarity	0.6154	NPC290515
Remote Similarity	0.6154	NPC322598
Remote Similarity	0.6154	NPC164514
Remote Similarity	0.6149	NPC256288
Remote Similarity	0.6149	NPC8305
Remote Similarity	0.6149	NPC268763
Remote Similarity	0.6149	NPC66177
Remote Similarity	0.6144	NPC316906
Remote Similarity	0.6139	NPC185838
Remote Similarity	0.6135	NPC477157
Remote Similarity	0.6135	NPC477156
Remote Similarity	0.6133	NPC246913
Remote Similarity	0.6129	NPC305602
Remote Similarity	0.6129	NPC468984
Remote Similarity	0.6129	NPC17497
Remote Similarity	0.6125	NPC318086
Remote Similarity	0.6121	NPC68650
Remote Similarity	0.6121	NPC472102
Remote Similarity	0.6121	NPC309531
Remote Similarity	0.6119	NPC474695
Remote Similarity	0.6119	NPC167336
Remote Similarity	0.6114	NPC2933
Remote Similarity	0.6111	NPC316896
Remote Similarity	0.6108	NPC472106
Remote Similarity	0.6107	NPC200589
Remote Similarity	0.6103	NPC473676
Remote Similarity	0.6099	NPC239357
Remote Similarity	0.6094	NPC474974
Remote Similarity	0.6094	NPC322040
Remote Similarity	0.6081	NPC478079
Remote Similarity	0.6081	NPC218323
Remote Similarity	0.608	NPC259626
Remote Similarity	0.6076	NPC138775

Drug Structure

NPD6259 OpenBabel08211709092D 34 37 0 0 1 0 0 0 0 0999 V2000 5.0629 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -1.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 2.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 3.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 2.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 -1.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -2.2569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2057 -1.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9524 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 0.8895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9213 0.1879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -2.1014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -2.9805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -1.7358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -1.1285 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 -1.2393 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 1.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 1 0 0 0 23 30 1 1 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 33 2 0 0 0 0 25 16 1 6 0 0 0 25 31 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002509
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.21
ALogP	0.2138
MLogP	3.33
XLogP	4.435
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	47.02
RO5 Violation	0