NPASS drugs

Drug Information

Drug ID:	NPD2787
Drug Name:
Molecular Formula:	C18H16F2N4O2S
Canonical SMILES:	N=C1SC[C@H]2[C@@](N1)(COC2)c1cc(ccc1F)NC(=O)c1ccc(cn1)F
Standard InCHI:	InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
Standard InCHIKey:	NIDRNVHMMDAAIK-YPMLDQLKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2787

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	359
0.1-0.2	2765
0.2-0.3	11131
0.3-0.4	12228
0.4-0.5	1725
0.5-0.6	1745
0.6-0.7	909
0.7-0.8	28
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	0.7256	NPC472069
Intermediate Similarity	0.7256	NPC472062
Intermediate Similarity	0.7256	NPC472063
Intermediate Similarity	0.7235	NPC472064
Intermediate Similarity	0.7196	NPC123395
Intermediate Similarity	0.7195	NPC118940
Intermediate Similarity	0.7155	NPC63279
Intermediate Similarity	0.7136	NPC472070
Intermediate Similarity	0.7124	NPC297642
Intermediate Similarity	0.7117	NPC471194
Intermediate Similarity	0.7117	NPC471193
Intermediate Similarity	0.7116	NPC284338
Intermediate Similarity	0.7112	NPC165743
Intermediate Similarity	0.7103	NPC106824
Intermediate Similarity	0.7098	NPC471192
Intermediate Similarity	0.7078	NPC472065
Intermediate Similarity	0.7072	NPC72956
Intermediate Similarity	0.704	NPC6865
Intermediate Similarity	0.704	NPC153980
Intermediate Similarity	0.7032	NPC327592
Intermediate Similarity	0.7031	NPC64216
Intermediate Similarity	0.7027	NPC123839
Intermediate Similarity	0.7026	NPC477175
Intermediate Similarity	0.7026	NPC470730
Intermediate Similarity	0.7009	NPC294693
Intermediate Similarity	0.7009	NPC54744
Intermediate Similarity	0.7	NPC317373
Intermediate Similarity	0.7	NPC118084
Remote Similarity	0.6996	NPC475969
Remote Similarity	0.6996	NPC475859
Remote Similarity	0.6986	NPC207851
Remote Similarity	0.6941	NPC328596
Remote Similarity	0.6941	NPC328318
Remote Similarity	0.6937	NPC266249
Remote Similarity	0.6934	NPC103119
Remote Similarity	0.6926	NPC19170
Remote Similarity	0.6919	NPC94752
Remote Similarity	0.6898	NPC472116
Remote Similarity	0.6898	NPC245916
Remote Similarity	0.6889	NPC75726
Remote Similarity	0.6889	NPC318299
Remote Similarity	0.6889	NPC31385
Remote Similarity	0.6889	NPC110602
Remote Similarity	0.6886	NPC281049
Remote Similarity	0.688	NPC477176
Remote Similarity	0.688	NPC470729
Remote Similarity	0.6878	NPC473376
Remote Similarity	0.6869	NPC117244
Remote Similarity	0.6869	NPC473763
Remote Similarity	0.6858	NPC317752
Remote Similarity	0.6857	NPC143533
Remote Similarity	0.6854	NPC255909
Remote Similarity	0.6853	NPC474196
Remote Similarity	0.6851	NPC474877
Remote Similarity	0.6851	NPC477177
Remote Similarity	0.684	NPC253987
Remote Similarity	0.6838	NPC297862
Remote Similarity	0.6837	NPC472113
Remote Similarity	0.6835	NPC470499
Remote Similarity	0.6828	NPC477979
Remote Similarity	0.6828	NPC478157
Remote Similarity	0.6825	NPC46895
Remote Similarity	0.6822	NPC472112
Remote Similarity	0.681	NPC476817
Remote Similarity	0.6804	NPC103361
Remote Similarity	0.6804	NPC81535
Remote Similarity	0.6787	NPC57398
Remote Similarity	0.6777	NPC163055
Remote Similarity	0.6777	NPC102755
Remote Similarity	0.6776	NPC63199
Remote Similarity	0.6776	NPC102338
Remote Similarity	0.6776	NPC213629
Remote Similarity	0.6776	NPC196251
Remote Similarity	0.6776	NPC111602
Remote Similarity	0.677	NPC320968
Remote Similarity	0.6767	NPC478141
Remote Similarity	0.6762	NPC73994
Remote Similarity	0.6762	NPC469896
Remote Similarity	0.6762	NPC61011
Remote Similarity	0.6761	NPC66210
Remote Similarity	0.6757	NPC317701
Remote Similarity	0.6756	NPC478158
Remote Similarity	0.6753	NPC474195
Remote Similarity	0.6746	NPC248454
Remote Similarity	0.6745	NPC258480
Remote Similarity	0.6745	NPC228835
Remote Similarity	0.6745	NPC477003
Remote Similarity	0.6744	NPC154339
Remote Similarity	0.6729	NPC17059
Remote Similarity	0.6728	NPC267343
Remote Similarity	0.6725	NPC36405
Remote Similarity	0.6725	NPC470731
Remote Similarity	0.6712	NPC143977
Remote Similarity	0.6711	NPC221100
Remote Similarity	0.6711	NPC234078
Remote Similarity	0.6698	NPC159125
Remote Similarity	0.6697	NPC470497
Remote Similarity	0.6697	NPC135950
Remote Similarity	0.6697	NPC121327
Remote Similarity	0.6696	NPC472285
Remote Similarity	0.6696	NPC471191
Remote Similarity	0.6695	NPC155444
Remote Similarity	0.6682	NPC473640
Remote Similarity	0.6682	NPC171317
Remote Similarity	0.6682	NPC216550
Remote Similarity	0.6667	NPC477549
Remote Similarity	0.6667	NPC469577
Remote Similarity	0.6667	NPC475506
Remote Similarity	0.6667	NPC83774
Remote Similarity	0.6667	NPC54420
Remote Similarity	0.6667	NPC234987
Remote Similarity	0.6667	NPC91895
Remote Similarity	0.6667	NPC145885
Remote Similarity	0.6667	NPC75634
Remote Similarity	0.6667	NPC84827
Remote Similarity	0.6667	NPC472119
Remote Similarity	0.6667	NPC229893
Remote Similarity	0.6667	NPC475410
Remote Similarity	0.6667	NPC14113
Remote Similarity	0.6654	NPC314056
Remote Similarity	0.6652	NPC100321
Remote Similarity	0.6652	NPC88115
Remote Similarity	0.6651	NPC71037
Remote Similarity	0.6651	NPC81802
Remote Similarity	0.6651	NPC472210
Remote Similarity	0.6651	NPC191415
Remote Similarity	0.6651	NPC247735
Remote Similarity	0.6651	NPC269886
Remote Similarity	0.6651	NPC472295
Remote Similarity	0.6641	NPC314176
Remote Similarity	0.6637	NPC155143
Remote Similarity	0.6636	NPC79062
Remote Similarity	0.6636	NPC472107
Remote Similarity	0.6636	NPC133003
Remote Similarity	0.6635	NPC248462
Remote Similarity	0.6624	NPC312942
Remote Similarity	0.6624	NPC191382
Remote Similarity	0.6624	NPC56109
Remote Similarity	0.6624	NPC327095
Remote Similarity	0.6622	NPC238457
Remote Similarity	0.6621	NPC220151
Remote Similarity	0.6621	NPC19692
Remote Similarity	0.662	NPC175474
Remote Similarity	0.6618	NPC317430
Remote Similarity	0.6613	NPC316110
Remote Similarity	0.6613	NPC315893
Remote Similarity	0.6613	NPC313587
Remote Similarity	0.6611	NPC89987
Remote Similarity	0.661	NPC24370
Remote Similarity	0.661	NPC319232
Remote Similarity	0.6608	NPC162860
Remote Similarity	0.6606	NPC34837
Remote Similarity	0.6605	NPC476527
Remote Similarity	0.6604	NPC15840
Remote Similarity	0.6604	NPC16659
Remote Similarity	0.6602	NPC478011
Remote Similarity	0.6602	NPC478012
Remote Similarity	0.6596	NPC40455
Remote Similarity	0.6592	NPC471944
Remote Similarity	0.659	NPC95783
Remote Similarity	0.6589	NPC21429
Remote Similarity	0.6588	NPC473380
Remote Similarity	0.6588	NPC240088
Remote Similarity	0.658	NPC251936
Remote Similarity	0.658	NPC177996
Remote Similarity	0.658	NPC470732
Remote Similarity	0.658	NPC147983
Remote Similarity	0.6577	NPC474767
Remote Similarity	0.6577	NPC293917
Remote Similarity	0.6576	NPC478013
Remote Similarity	0.6575	NPC326422
Remote Similarity	0.6575	NPC198673
Remote Similarity	0.657	NPC41717
Remote Similarity	0.6569	NPC260434
Remote Similarity	0.6565	NPC472291
Remote Similarity	0.6564	NPC476525
Remote Similarity	0.6562	NPC476874
Remote Similarity	0.6562	NPC106757
Remote Similarity	0.6561	NPC272483
Remote Similarity	0.6561	NPC167710
Remote Similarity	0.656	NPC138370
Remote Similarity	0.656	NPC476460
Remote Similarity	0.6557	NPC248041
Remote Similarity	0.6557	NPC283219
Remote Similarity	0.6557	NPC126709
Remote Similarity	0.6557	NPC11126
Remote Similarity	0.6557	NPC265710
Remote Similarity	0.6555	NPC249614
Remote Similarity	0.6552	NPC79386
Remote Similarity	0.6552	NPC312645
Remote Similarity	0.655	NPC82370
Remote Similarity	0.6547	NPC312870
Remote Similarity	0.6547	NPC128265
Remote Similarity	0.6547	NPC199851
Remote Similarity	0.6547	NPC294909
Remote Similarity	0.6547	NPC254240
Remote Similarity	0.6542	NPC472109
Remote Similarity	0.6542	NPC472110
Remote Similarity	0.6542	NPC477516
Remote Similarity	0.6535	NPC223791

Drug Structure

NPD2787 OpenBabel08211702552D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.4696 3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3356 3.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 0.6045 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 0.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3356 4.6045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 2.1045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 0.1045 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 -4.2016 0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -0.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 18 1 1 0 0 0 11 19 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 25 2 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 18 13 1 6 0 0 0 18 24 1 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003804
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49837968
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.10
ALogP	0.2467
MLogP	2.45
XLogP	3.026
HDA	6
HBD	3
Rotatable Bonds	6
TPSA	112.4
RO5 Violation	0