NPASS drugs

Drug Information

Drug ID:	NPD1468
Drug Name:
Molecular Formula:	C14H8ClF3N2O2
Canonical SMILES:	Clc1ccc(c(c1)n1c(O)nc2c1ccc(c2)C(F)(F)F)O
Standard InCHI:	InChI=1S/C14H8ClF3N2O2/c15-8-2-4-12(21)11(6-8)20-10-3-1-7(14(16,17)18)5-9(10)19-13(20)22/h1-6,21H,(H,19,22)
Standard InCHIKey:	WYLYBVMNGZOYOH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1468

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	610
0.1-0.2	9631
0.2-0.3	5090
0.3-0.4	11697
0.4-0.5	2569
0.5-0.6	1167
0.6-0.7	122
0.7-0.8	4
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	0.7184	NPC230805
Intermediate Similarity	0.7171	NPC314573
Intermediate Similarity	0.7059	NPC144114
Intermediate Similarity	0.7005	NPC79911
Remote Similarity	0.6954	NPC120798
Remote Similarity	0.6931	NPC208060
Remote Similarity	0.6919	NPC224632
Remote Similarity	0.6893	NPC477891
Remote Similarity	0.6892	NPC471603
Remote Similarity	0.6866	NPC278874
Remote Similarity	0.6827	NPC156059
Remote Similarity	0.6798	NPC476688
Remote Similarity	0.6798	NPC476686
Remote Similarity	0.6798	NPC105758
Remote Similarity	0.6777	NPC472289
Remote Similarity	0.6751	NPC30540
Remote Similarity	0.6732	NPC95898
Remote Similarity	0.6683	NPC478032
Remote Similarity	0.6667	NPC164664
Remote Similarity	0.6639	NPC472066
Remote Similarity	0.6639	NPC472067
Remote Similarity	0.6639	NPC472031
Remote Similarity	0.6626	NPC472068
Remote Similarity	0.6609	NPC103687
Remote Similarity	0.6609	NPC132631
Remote Similarity	0.6606	NPC192315
Remote Similarity	0.6575	NPC476167
Remote Similarity	0.6548	NPC288445
Remote Similarity	0.6542	NPC110741
Remote Similarity	0.654	NPC471609
Remote Similarity	0.6512	NPC471593
Remote Similarity	0.6509	NPC55038
Remote Similarity	0.6491	NPC250448
Remote Similarity	0.6476	NPC149402
Remote Similarity	0.6476	NPC242923
Remote Similarity	0.645	NPC36168
Remote Similarity	0.6429	NPC472259
Remote Similarity	0.6425	NPC473764
Remote Similarity	0.6425	NPC314940
Remote Similarity	0.6419	NPC254762
Remote Similarity	0.6414	NPC114209
Remote Similarity	0.6402	NPC476341
Remote Similarity	0.6393	NPC280638
Remote Similarity	0.6377	NPC44161
Remote Similarity	0.6371	NPC187145
Remote Similarity	0.6368	NPC478023
Remote Similarity	0.6352	NPC250178
Remote Similarity	0.6351	NPC18487
Remote Similarity	0.6327	NPC60553
Remote Similarity	0.6298	NPC1527
Remote Similarity	0.6295	NPC470586
Remote Similarity	0.6293	NPC62995
Remote Similarity	0.6278	NPC128823
Remote Similarity	0.6262	NPC118776
Remote Similarity	0.6261	NPC2497
Remote Similarity	0.6255	NPC35042
Remote Similarity	0.625	NPC42591
Remote Similarity	0.6244	NPC88363
Remote Similarity	0.6238	NPC252590
Remote Similarity	0.6234	NPC294620
Remote Similarity	0.6228	NPC283117
Remote Similarity	0.6227	NPC324149
Remote Similarity	0.6224	NPC119006
Remote Similarity	0.6211	NPC470500
Remote Similarity	0.6209	NPC474409
Remote Similarity	0.6194	NPC171393
Remote Similarity	0.6194	NPC295452
Remote Similarity	0.6188	NPC474188
Remote Similarity	0.6176	NPC130570
Remote Similarity	0.6167	NPC475774
Remote Similarity	0.6164	NPC246700
Remote Similarity	0.6164	NPC242928
Remote Similarity	0.6158	NPC153769
Remote Similarity	0.6157	NPC212535
Remote Similarity	0.6154	NPC118511
Remote Similarity	0.6154	NPC469961
Remote Similarity	0.6151	NPC56271
Remote Similarity	0.6131	NPC470404
Remote Similarity	0.6131	NPC470403
Remote Similarity	0.6131	NPC470394
Remote Similarity	0.6129	NPC39092
Remote Similarity	0.6128	NPC293151
Remote Similarity	0.6123	NPC211813
Remote Similarity	0.6121	NPC294375
Remote Similarity	0.6116	NPC267928
Remote Similarity	0.6114	NPC471736
Remote Similarity	0.6113	NPC471614
Remote Similarity	0.6111	NPC314394
Remote Similarity	0.6102	NPC197141
Remote Similarity	0.6101	NPC94943
Remote Similarity	0.6096	NPC200836
Remote Similarity	0.6096	NPC53144
Remote Similarity	0.6087	NPC300238
Remote Similarity	0.6085	NPC470799
Remote Similarity	0.6085	NPC8022
Remote Similarity	0.6078	NPC5145
Remote Similarity	0.6076	NPC308906
Remote Similarity	0.607	NPC470395
Remote Similarity	0.6065	NPC249662
Remote Similarity	0.6063	NPC144381
Remote Similarity	0.6061	NPC477111
Remote Similarity	0.6058	NPC25899
Remote Similarity	0.6056	NPC471294
Remote Similarity	0.6055	NPC190007
Remote Similarity	0.6054	NPC230403
Remote Similarity	0.605	NPC42483
Remote Similarity	0.6047	NPC219848
Remote Similarity	0.6044	NPC153042
Remote Similarity	0.6043	NPC477113
Remote Similarity	0.6043	NPC118228
Remote Similarity	0.604	NPC161292
Remote Similarity	0.6029	NPC48192
Remote Similarity	0.6028	NPC317054
Remote Similarity	0.6027	NPC241025
Remote Similarity	0.6026	NPC245816
Remote Similarity	0.6026	NPC476138
Remote Similarity	0.6026	NPC223427
Remote Similarity	0.6025	NPC476451
Remote Similarity	0.6019	NPC72980
Remote Similarity	0.6019	NPC256268
Remote Similarity	0.6018	NPC128751
Remote Similarity	0.601	NPC257142
Remote Similarity	0.6009	NPC133306
Remote Similarity	0.6	NPC159319
Remote Similarity	0.6	NPC475070
Remote Similarity	0.6	NPC140888
Remote Similarity	0.5991	NPC287208
Remote Similarity	0.5991	NPC106833
Remote Similarity	0.5991	NPC469497
Remote Similarity	0.599	NPC141353
Remote Similarity	0.5983	NPC470678
Remote Similarity	0.5983	NPC132642
Remote Similarity	0.5982	NPC203635
Remote Similarity	0.5976	NPC316756
Remote Similarity	0.5975	NPC51388
Remote Similarity	0.5966	NPC209769
Remote Similarity	0.5965	NPC19872
Remote Similarity	0.5963	NPC474798
Remote Similarity	0.5959	NPC160666
Remote Similarity	0.5956	NPC195314
Remote Similarity	0.5947	NPC212213
Remote Similarity	0.5946	NPC74619
Remote Similarity	0.5945	NPC42979
Remote Similarity	0.5941	NPC48317
Remote Similarity	0.5941	NPC473179
Remote Similarity	0.594	NPC85273
Remote Similarity	0.594	NPC199667
Remote Similarity	0.5938	NPC99666
Remote Similarity	0.5936	NPC48938
Remote Similarity	0.5936	NPC243058
Remote Similarity	0.5929	NPC242209
Remote Similarity	0.5926	NPC224764
Remote Similarity	0.5924	NPC32028
Remote Similarity	0.5922	NPC284348
Remote Similarity	0.5913	NPC477806
Remote Similarity	0.5913	NPC477795
Remote Similarity	0.5913	NPC477796
Remote Similarity	0.5913	NPC477889
Remote Similarity	0.5913	NPC477805
Remote Similarity	0.5911	NPC323198
Remote Similarity	0.5909	NPC216159
Remote Similarity	0.5905	NPC476124
Remote Similarity	0.5905	NPC285635
Remote Similarity	0.5905	NPC476121
Remote Similarity	0.5903	NPC243834
Remote Similarity	0.5903	NPC70956
Remote Similarity	0.5902	NPC473185
Remote Similarity	0.5902	NPC323244
Remote Similarity	0.5897	NPC473181
Remote Similarity	0.589	NPC192270
Remote Similarity	0.589	NPC94157
Remote Similarity	0.589	NPC473180
Remote Similarity	0.5888	NPC126481
Remote Similarity	0.5885	NPC26850
Remote Similarity	0.5882	NPC314002
Remote Similarity	0.5882	NPC477110
Remote Similarity	0.5877	NPC47298
Remote Similarity	0.5877	NPC315214
Remote Similarity	0.5877	NPC177404
Remote Similarity	0.5865	NPC282247
Remote Similarity	0.5865	NPC476287
Remote Similarity	0.5864	NPC220765
Remote Similarity	0.586	NPC158129
Remote Similarity	0.5856	NPC90415
Remote Similarity	0.5856	NPC171171
Remote Similarity	0.5854	NPC472844
Remote Similarity	0.5853	NPC288943
Remote Similarity	0.5853	NPC288785
Remote Similarity	0.5852	NPC476175
Remote Similarity	0.5849	NPC476118
Remote Similarity	0.5846	NPC63109
Remote Similarity	0.5837	NPC186351
Remote Similarity	0.5837	NPC204717
Remote Similarity	0.5833	NPC184408
Remote Similarity	0.5833	NPC77555
Remote Similarity	0.583	NPC46580
Remote Similarity	0.583	NPC474701
Remote Similarity	0.583	NPC185782
Remote Similarity	0.5826	NPC283152
Remote Similarity	0.5826	NPC184964

Drug Structure

NPD1468 OpenBabel08211700192D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.2007 -1.5657 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 -1.2226 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 -0.8226 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 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.7215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 -0.0523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 -1.9815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 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 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013411
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311330
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.02
ALogP	0.935
MLogP	2.12
XLogP	4.043
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	57.76
RO5 Violation	0