NPASS drugs

Drug Information

Drug ID:	NPD1464
Drug Name:
Molecular Formula:	C14H6F2N4O
Canonical SMILES:	N#Cc1cc(F)cc(c1)c1onc(n1)c1ccc(cn1)F
Standard InCHI:	InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H
Standard InCHIKey:	RBSPCALDSNXWEP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1464

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	732
0.1-0.2	7736
0.2-0.3	6775
0.3-0.4	11933
0.4-0.5	1675
0.5-0.6	1774
0.6-0.7	262
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	0.7297	NPC471603
Intermediate Similarity	0.7087	NPC317054
Intermediate Similarity	0.7051	NPC116622
Remote Similarity	0.6978	NPC85273
Remote Similarity	0.6889	NPC116555
Remote Similarity	0.6864	NPC474916
Remote Similarity	0.686	NPC32534
Remote Similarity	0.6826	NPC274982
Remote Similarity	0.6812	NPC282247
Remote Similarity	0.6809	NPC471615
Remote Similarity	0.6806	NPC472289
Remote Similarity	0.678	NPC478185
Remote Similarity	0.6773	NPC63109
Remote Similarity	0.6753	NPC62995
Remote Similarity	0.6746	NPC74619
Remote Similarity	0.6741	NPC211813
Remote Similarity	0.6741	NPC57398
Remote Similarity	0.6724	NPC27041
Remote Similarity	0.6711	NPC53144
Remote Similarity	0.6711	NPC200836
Remote Similarity	0.6694	NPC171393
Remote Similarity	0.6694	NPC295452
Remote Similarity	0.6681	NPC472259
Remote Similarity	0.6652	NPC267811
Remote Similarity	0.6623	NPC243850
Remote Similarity	0.6619	NPC164664
Remote Similarity	0.6606	NPC198673
Remote Similarity	0.6603	NPC56233
Remote Similarity	0.6602	NPC293487
Remote Similarity	0.6594	NPC82548
Remote Similarity	0.6594	NPC287208
Remote Similarity	0.6592	NPC90229
Remote Similarity	0.659	NPC282103
Remote Similarity	0.6565	NPC174758
Remote Similarity	0.6565	NPC174672
Remote Similarity	0.6555	NPC130570
Remote Similarity	0.6533	NPC81535
Remote Similarity	0.6522	NPC266249
Remote Similarity	0.6518	NPC267928
Remote Similarity	0.6507	NPC478182
Remote Similarity	0.6489	NPC239954
Remote Similarity	0.6489	NPC168911
Remote Similarity	0.6489	NPC212213
Remote Similarity	0.6485	NPC122436
Remote Similarity	0.6481	NPC118940
Remote Similarity	0.6466	NPC123839
Remote Similarity	0.6452	NPC191415
Remote Similarity	0.6446	NPC156003
Remote Similarity	0.6445	NPC478183
Remote Similarity	0.6439	NPC77101
Remote Similarity	0.6438	NPC242923
Remote Similarity	0.6429	NPC478184
Remote Similarity	0.6422	NPC102755
Remote Similarity	0.6415	NPC278874
Remote Similarity	0.6413	NPC324149
Remote Similarity	0.6406	NPC24864
Remote Similarity	0.6404	NPC469308
Remote Similarity	0.6402	NPC208060
Remote Similarity	0.6398	NPC322064
Remote Similarity	0.6398	NPC147983
Remote Similarity	0.6398	NPC177996
Remote Similarity	0.6396	NPC83111
Remote Similarity	0.6387	NPC48317
Remote Similarity	0.6381	NPC225018
Remote Similarity	0.6375	NPC220851
Remote Similarity	0.6368	NPC72956
Remote Similarity	0.6367	NPC279189
Remote Similarity	0.6367	NPC200553
Remote Similarity	0.6367	NPC207686
Remote Similarity	0.6355	NPC476688
Remote Similarity	0.6355	NPC105758
Remote Similarity	0.6355	NPC476686
Remote Similarity	0.634	NPC471193
Remote Similarity	0.634	NPC6865
Remote Similarity	0.634	NPC471194
Remote Similarity	0.634	NPC153980
Remote Similarity	0.6337	NPC157931
Remote Similarity	0.6327	NPC260434
Remote Similarity	0.6325	NPC309845
Remote Similarity	0.6325	NPC470020
Remote Similarity	0.6318	NPC21429
Remote Similarity	0.6316	NPC174489
Remote Similarity	0.6316	NPC236711
Remote Similarity	0.6311	NPC471762
Remote Similarity	0.6308	NPC91895
Remote Similarity	0.6306	NPC254762
Remote Similarity	0.6306	NPC278434
Remote Similarity	0.6303	NPC242116
Remote Similarity	0.6303	NPC224632
Remote Similarity	0.6301	NPC935
Remote Similarity	0.6301	NPC267078
Remote Similarity	0.6301	NPC477891
Remote Similarity	0.6295	NPC473763
Remote Similarity	0.6295	NPC117244
Remote Similarity	0.6293	NPC470111
Remote Similarity	0.6292	NPC323969
Remote Similarity	0.629	NPC162002
Remote Similarity	0.6284	NPC12649
Remote Similarity	0.6277	NPC317701
Remote Similarity	0.6275	NPC474357
Remote Similarity	0.6275	NPC141053
Remote Similarity	0.6273	NPC48938
Remote Similarity	0.6272	NPC192315
Remote Similarity	0.627	NPC257851
Remote Similarity	0.6269	NPC41982
Remote Similarity	0.6266	NPC270918
Remote Similarity	0.6265	NPC235685
Remote Similarity	0.6265	NPC26641
Remote Similarity	0.6265	NPC184225
Remote Similarity	0.6261	NPC471192
Remote Similarity	0.6261	NPC62749
Remote Similarity	0.626	NPC470323
Remote Similarity	0.6256	NPC470204
Remote Similarity	0.6256	NPC73994
Remote Similarity	0.625	NPC111624
Remote Similarity	0.625	NPC182222
Remote Similarity	0.625	NPC308906
Remote Similarity	0.6245	NPC476167
Remote Similarity	0.6245	NPC66777
Remote Similarity	0.6245	NPC315822
Remote Similarity	0.6244	NPC284678
Remote Similarity	0.6244	NPC46895
Remote Similarity	0.624	NPC101350
Remote Similarity	0.6239	NPC326422
Remote Similarity	0.623	NPC39092
Remote Similarity	0.6227	NPC144114
Remote Similarity	0.6226	NPC470203
Remote Similarity	0.6226	NPC48192
Remote Similarity	0.6225	NPC477549
Remote Similarity	0.6225	NPC470017
Remote Similarity	0.6222	NPC138370
Remote Similarity	0.6221	NPC303225
Remote Similarity	0.6218	NPC237740
Remote Similarity	0.6217	NPC19872
Remote Similarity	0.6217	NPC176538
Remote Similarity	0.6216	NPC295158
Remote Similarity	0.6215	NPC41717
Remote Similarity	0.6215	NPC114637
Remote Similarity	0.6215	NPC37152
Remote Similarity	0.6214	NPC229893
Remote Similarity	0.6211	NPC146724
Remote Similarity	0.621	NPC164340
Remote Similarity	0.621	NPC265710
Remote Similarity	0.62	NPC470022
Remote Similarity	0.6198	NPC60621
Remote Similarity	0.6197	NPC193238
Remote Similarity	0.619	NPC232727
Remote Similarity	0.6188	NPC17273
Remote Similarity	0.6188	NPC135601
Remote Similarity	0.6188	NPC141612
Remote Similarity	0.6185	NPC97902
Remote Similarity	0.6185	NPC253675
Remote Similarity	0.6182	NPC16659
Remote Similarity	0.6182	NPC61011
Remote Similarity	0.6176	NPC207866
Remote Similarity	0.6175	NPC30540
Remote Similarity	0.6171	NPC207851
Remote Similarity	0.617	NPC171787
Remote Similarity	0.6164	NPC240088
Remote Similarity	0.6164	NPC219848
Remote Similarity	0.6164	NPC473380
Remote Similarity	0.616	NPC54981
Remote Similarity	0.6157	NPC276657
Remote Similarity	0.6157	NPC141454
Remote Similarity	0.6151	NPC477979
Remote Similarity	0.6151	NPC50511
Remote Similarity	0.6147	NPC469529
Remote Similarity	0.6143	NPC476341
Remote Similarity	0.6141	NPC264285
Remote Similarity	0.6138	NPC187145
Remote Similarity	0.6138	NPC323244
Remote Similarity	0.6137	NPC245816
Remote Similarity	0.6137	NPC476138
Remote Similarity	0.6136	NPC256268
Remote Similarity	0.613	NPC131887
Remote Similarity	0.6128	NPC183777
Remote Similarity	0.6124	NPC472260
Remote Similarity	0.6121	NPC265100
Remote Similarity	0.6121	NPC471944
Remote Similarity	0.6116	NPC250178
Remote Similarity	0.6111	NPC470500
Remote Similarity	0.6111	NPC475070
Remote Similarity	0.6109	NPC271792
Remote Similarity	0.6107	NPC216612
Remote Similarity	0.6103	NPC25899
Remote Similarity	0.6103	NPC122141
Remote Similarity	0.61	NPC469727
Remote Similarity	0.6099	NPC108011
Remote Similarity	0.6099	NPC285923
Remote Similarity	0.6098	NPC132631
Remote Similarity	0.6098	NPC103687
Remote Similarity	0.6096	NPC473821
Remote Similarity	0.6091	NPC237188
Remote Similarity	0.6091	NPC83774
Remote Similarity	0.6089	NPC69843
Remote Similarity	0.6089	NPC115595
Remote Similarity	0.6087	NPC106824
Remote Similarity	0.6087	NPC478186
Remote Similarity	0.6085	NPC238457
Remote Similarity	0.6085	NPC175602

Drug Structure

NPD1464 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 0.5430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -3.8157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 17 3 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000712
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9838729
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.05
ALogP	0.84
MLogP	2.23
XLogP	3.13
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	75.6
RO5 Violation	0