NPASS drugs

Drug Information

Drug ID:	NPD4397
Drug Name:	MK-7246
Molecular Formula:	C21H21FN2O4S
Canonical SMILES:	OC(=O)Cc1c2CC[C@H](Cn2c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)F)C
Standard InCHI:	InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1
Standard InCHIKey:	JTCAGRAKUAAYDY-OAHLLOKOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4397

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	245
0.1-0.2	1667
0.2-0.3	9761
0.3-0.4	13734
0.4-0.5	2429
0.5-0.6	1749
0.6-0.7	1158
0.7-0.8	144
0.8-0.85	3
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	0.8138	NPC472323
Intermediate Similarity	0.8075	NPC472119
Intermediate Similarity	0.8011	NPC15840
Intermediate Similarity	0.7926	NPC143533
Intermediate Similarity	0.7895	NPC478077
Intermediate Similarity	0.7872	NPC113626
Intermediate Similarity	0.7812	NPC175474
Intermediate Similarity	0.7795	NPC57994
Intermediate Similarity	0.7795	NPC289299
Intermediate Similarity	0.7766	NPC219336
Intermediate Similarity	0.7713	NPC15573
Intermediate Similarity	0.7713	NPC183662
Intermediate Similarity	0.7713	NPC217372
Intermediate Similarity	0.7713	NPC234987
Intermediate Similarity	0.7708	NPC62749
Intermediate Similarity	0.7665	NPC472116
Intermediate Similarity	0.7619	NPC111275
Intermediate Similarity	0.7606	NPC469938
Intermediate Similarity	0.7604	NPC258480
Intermediate Similarity	0.7588	NPC102008
Intermediate Similarity	0.7579	NPC248462
Intermediate Similarity	0.7565	NPC79062
Intermediate Similarity	0.7565	NPC472107
Intermediate Similarity	0.7552	NPC159125
Intermediate Similarity	0.7539	NPC469896
Intermediate Similarity	0.7538	NPC63199
Intermediate Similarity	0.7538	NPC196251
Intermediate Similarity	0.7538	NPC102338
Intermediate Similarity	0.7538	NPC111602
Intermediate Similarity	0.7526	NPC66210
Intermediate Similarity	0.7525	NPC57398
Intermediate Similarity	0.7512	NPC79129
Intermediate Similarity	0.7512	NPC195461
Intermediate Similarity	0.7512	NPC81654
Intermediate Similarity	0.7512	NPC249150
Intermediate Similarity	0.7512	NPC49196
Intermediate Similarity	0.7512	NPC313985
Intermediate Similarity	0.75	NPC50503
Intermediate Similarity	0.75	NPC52557
Intermediate Similarity	0.75	NPC329858
Intermediate Similarity	0.7487	NPC245916
Intermediate Similarity	0.7462	NPC472097
Intermediate Similarity	0.7459	NPC194881
Intermediate Similarity	0.7413	NPC474916
Intermediate Similarity	0.7411	NPC314333
Intermediate Similarity	0.7405	NPC81229
Intermediate Similarity	0.7405	NPC255229
Intermediate Similarity	0.7394	NPC317430
Intermediate Similarity	0.7353	NPC162730
Intermediate Similarity	0.735	NPC220151
Intermediate Similarity	0.735	NPC19692
Intermediate Similarity	0.7326	NPC271797
Intermediate Similarity	0.7326	NPC21174
Intermediate Similarity	0.7306	NPC133261
Intermediate Similarity	0.7295	NPC53344
Intermediate Similarity	0.7292	NPC267885
Intermediate Similarity	0.7292	NPC472122
Intermediate Similarity	0.7292	NPC24594
Intermediate Similarity	0.7286	NPC473763
Intermediate Similarity	0.7286	NPC117244
Intermediate Similarity	0.7286	NPC472098
Intermediate Similarity	0.7282	NPC472104
Intermediate Similarity	0.7277	NPC469736
Intermediate Similarity	0.7273	NPC321708
Intermediate Similarity	0.7268	NPC474116
Intermediate Similarity	0.7268	NPC91179
Intermediate Similarity	0.7259	NPC235684
Intermediate Similarity	0.7254	NPC64436
Intermediate Similarity	0.7254	NPC326575
Intermediate Similarity	0.724	NPC203468
Intermediate Similarity	0.724	NPC149155
Intermediate Similarity	0.724	NPC110500
Intermediate Similarity	0.7236	NPC472112
Intermediate Similarity	0.7233	NPC476098
Intermediate Similarity	0.7216	NPC248041
Intermediate Similarity	0.7216	NPC283219
Intermediate Similarity	0.7216	NPC126709
Intermediate Similarity	0.7216	NPC55772
Intermediate Similarity	0.7211	NPC78020
Intermediate Similarity	0.7204	NPC129721
Intermediate Similarity	0.7198	NPC314648
Intermediate Similarity	0.7194	NPC243058
Intermediate Similarity	0.7192	NPC141454
Intermediate Similarity	0.7192	NPC272483
Intermediate Similarity	0.7192	NPC227582
Intermediate Similarity	0.719	NPC234999
Intermediate Similarity	0.7179	NPC187827
Intermediate Similarity	0.7179	NPC472105
Intermediate Similarity	0.7171	NPC312870
Intermediate Similarity	0.7171	NPC199851
Intermediate Similarity	0.7171	NPC254240
Intermediate Similarity	0.7171	NPC128265
Intermediate Similarity	0.7171	NPC294909
Intermediate Similarity	0.7165	NPC84827
Intermediate Similarity	0.7165	NPC14113
Intermediate Similarity	0.7165	NPC145885
Intermediate Similarity	0.7164	NPC55493
Intermediate Similarity	0.7164	NPC472113
Intermediate Similarity	0.7163	NPC314855
Intermediate Similarity	0.7163	NPC238457
Intermediate Similarity	0.7163	NPC313345
Intermediate Similarity	0.7163	NPC313796
Intermediate Similarity	0.7163	NPC315638
Intermediate Similarity	0.7158	NPC56233
Intermediate Similarity	0.7157	NPC131887
Intermediate Similarity	0.7157	NPC67288
Intermediate Similarity	0.7157	NPC149708
Intermediate Similarity	0.7136	NPC471944
Intermediate Similarity	0.7136	NPC33949
Intermediate Similarity	0.7136	NPC478157
Intermediate Similarity	0.7135	NPC158129
Intermediate Similarity	0.7129	NPC314297
Intermediate Similarity	0.7129	NPC247735
Intermediate Similarity	0.7129	NPC472210
Intermediate Similarity	0.7129	NPC81802
Intermediate Similarity	0.7129	NPC315545
Intermediate Similarity	0.7129	NPC269886
Intermediate Similarity	0.7129	NPC472295
Intermediate Similarity	0.7128	NPC213468
Intermediate Similarity	0.7123	NPC475778
Intermediate Similarity	0.7122	NPC241024
Intermediate Similarity	0.7116	NPC281049
Intermediate Similarity	0.7113	NPC84347
Intermediate Similarity	0.7113	NPC121903
Intermediate Similarity	0.7107	NPC472110
Intermediate Similarity	0.7107	NPC472109
Intermediate Similarity	0.7103	NPC469928
Intermediate Similarity	0.7098	NPC472123
Intermediate Similarity	0.7098	NPC161861
Intermediate Similarity	0.7087	NPC252338
Intermediate Similarity	0.7085	NPC315555
Intermediate Similarity	0.7085	NPC90415
Intermediate Similarity	0.7071	NPC203635
Intermediate Similarity	0.7062	NPC469743
Intermediate Similarity	0.7062	NPC478158
Intermediate Similarity	0.7056	NPC71037
Intermediate Similarity	0.7041	NPC256268
Intermediate Similarity	0.7028	NPC314834
Intermediate Similarity	0.7026	NPC134586
Intermediate Similarity	0.7023	NPC330009
Intermediate Similarity	0.7023	NPC152768
Intermediate Similarity	0.7023	NPC148183
Intermediate Similarity	0.7019	NPC476874
Intermediate Similarity	0.7019	NPC476073
Intermediate Similarity	0.701	NPC477976
Intermediate Similarity	0.7005	NPC52254
Intermediate Similarity	0.7	NPC94752
Remote Similarity	0.699	NPC219848
Remote Similarity	0.699	NPC211997
Remote Similarity	0.6986	NPC165599
Remote Similarity	0.6985	NPC470003
Remote Similarity	0.6985	NPC472294
Remote Similarity	0.6985	NPC228835
Remote Similarity	0.6974	NPC329688
Remote Similarity	0.6974	NPC189812
Remote Similarity	0.6974	NPC303225
Remote Similarity	0.6972	NPC472099
Remote Similarity	0.6968	NPC285469
Remote Similarity	0.6967	NPC244741
Remote Similarity	0.6965	NPC17059
Remote Similarity	0.6963	NPC110602
Remote Similarity	0.6963	NPC31385
Remote Similarity	0.6963	NPC75726
Remote Similarity	0.6961	NPC88315
Remote Similarity	0.6959	NPC82070
Remote Similarity	0.6957	NPC74413
Remote Similarity	0.6957	NPC293917
Remote Similarity	0.6955	NPC229893
Remote Similarity	0.6952	NPC473376
Remote Similarity	0.695	NPC15102
Remote Similarity	0.695	NPC133003
Remote Similarity	0.6944	NPC476114
Remote Similarity	0.6943	NPC63751
Remote Similarity	0.6938	NPC260900
Remote Similarity	0.6935	NPC470205
Remote Similarity	0.6935	NPC472108
Remote Similarity	0.6935	NPC139291
Remote Similarity	0.6935	NPC19679
Remote Similarity	0.6931	NPC183805
Remote Similarity	0.693	NPC234078
Remote Similarity	0.693	NPC221100
Remote Similarity	0.6923	NPC214428
Remote Similarity	0.6923	NPC213308
Remote Similarity	0.692	NPC475859
Remote Similarity	0.692	NPC475969
Remote Similarity	0.692	NPC474877
Remote Similarity	0.6919	NPC277350
Remote Similarity	0.6916	NPC82370
Remote Similarity	0.6915	NPC160381
Remote Similarity	0.6912	NPC312645
Remote Similarity	0.6908	NPC306376
Remote Similarity	0.6898	NPC474412
Remote Similarity	0.6897	NPC83111
Remote Similarity	0.6887	NPC54420
Remote Similarity	0.6885	NPC20144
Remote Similarity	0.6884	NPC75634
Remote Similarity	0.6884	NPC264176
Remote Similarity	0.6875	NPC469541
Remote Similarity	0.6875	NPC476118
Remote Similarity	0.6875	NPC470730

Drug Structure

NPD4397 OpenBabel08211705262D 30 33 0 0 1 0 0 0 0 0999 V2000 -0.8471 1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 4.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 5.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 3.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 4.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 0.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 1.2804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 3.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 2.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 2.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 0.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 2.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 1.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 1 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006842
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.12
ALogP	-0.6175
MLogP	2.89
XLogP	3.793
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	87.99
RO5 Violation	0