NPASS drugs

Drug Information

Drug ID:	NPD1834
Drug Name:
Molecular Formula:	C15H6FN5O
Canonical SMILES:	N#Cc1ccc(nc1)c1noc(n1)c1cc(F)cc(c1)C#N
Standard InCHI:	InChI=1S/C15H6FN5O/c16-12-4-10(7-18)3-11(5-12)15-20-14(21-22-15)13-2-1-9(6-17)8-19-13/h1-5,8H
Standard InCHIKey:	PBVKGEMPZBKZOA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1834

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	723
0.1-0.2	7570
0.2-0.3	6840
0.3-0.4	11998
0.4-0.5	1696
0.5-0.6	1771
0.6-0.7	288
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	0.733	NPC471603
Intermediate Similarity	0.7122	NPC317054
Intermediate Similarity	0.7082	NPC116622
Intermediate Similarity	0.7009	NPC85273
Remote Similarity	0.692	NPC116555
Remote Similarity	0.6895	NPC474916
Remote Similarity	0.6893	NPC32534
Remote Similarity	0.6856	NPC274982
Remote Similarity	0.6842	NPC282247
Remote Similarity	0.6837	NPC472289
Remote Similarity	0.6814	NPC478185
Remote Similarity	0.68	NPC63109
Remote Similarity	0.6783	NPC62995
Remote Similarity	0.6773	NPC74619
Remote Similarity	0.6771	NPC211813
Remote Similarity	0.6771	NPC57398
Remote Similarity	0.6766	NPC471615
Remote Similarity	0.6753	NPC27041
Remote Similarity	0.6741	NPC53144
Remote Similarity	0.6741	NPC200836
Remote Similarity	0.6721	NPC171393
Remote Similarity	0.6721	NPC295452
Remote Similarity	0.6711	NPC472259
Remote Similarity	0.6681	NPC267811
Remote Similarity	0.6652	NPC243850
Remote Similarity	0.6651	NPC164664
Remote Similarity	0.6636	NPC198673
Remote Similarity	0.6635	NPC56233
Remote Similarity	0.6634	NPC293487
Remote Similarity	0.6623	NPC287208
Remote Similarity	0.6623	NPC82548
Remote Similarity	0.6622	NPC90229
Remote Similarity	0.662	NPC282103
Remote Similarity	0.6594	NPC174672
Remote Similarity	0.6594	NPC174758
Remote Similarity	0.6582	NPC130570
Remote Similarity	0.6562	NPC81535
Remote Similarity	0.655	NPC266249
Remote Similarity	0.6547	NPC267928
Remote Similarity	0.6538	NPC478182
Remote Similarity	0.6518	NPC168911
Remote Similarity	0.6518	NPC239954
Remote Similarity	0.6518	NPC212213
Remote Similarity	0.6513	NPC122436
Remote Similarity	0.6509	NPC118940
Remote Similarity	0.6494	NPC123839
Remote Similarity	0.6481	NPC191415
Remote Similarity	0.6476	NPC478183
Remote Similarity	0.6473	NPC156003
Remote Similarity	0.6466	NPC242923
Remote Similarity	0.6464	NPC77101
Remote Similarity	0.6459	NPC478184
Remote Similarity	0.6452	NPC102755
Remote Similarity	0.6445	NPC278874
Remote Similarity	0.6441	NPC324149
Remote Similarity	0.6435	NPC24864
Remote Similarity	0.6432	NPC208060
Remote Similarity	0.6432	NPC469308
Remote Similarity	0.6426	NPC322064
Remote Similarity	0.6426	NPC147983
Remote Similarity	0.6426	NPC177996
Remote Similarity	0.6425	NPC83111
Remote Similarity	0.6414	NPC48317
Remote Similarity	0.6411	NPC225018
Remote Similarity	0.6402	NPC220851
Remote Similarity	0.6395	NPC72956
Remote Similarity	0.6393	NPC200553
Remote Similarity	0.6393	NPC279189
Remote Similarity	0.6393	NPC207686
Remote Similarity	0.6385	NPC105758
Remote Similarity	0.6385	NPC476686
Remote Similarity	0.6385	NPC476688
Remote Similarity	0.6368	NPC6865
Remote Similarity	0.6368	NPC471193
Remote Similarity	0.6368	NPC153980
Remote Similarity	0.6368	NPC471194
Remote Similarity	0.6364	NPC157931
Remote Similarity	0.6352	NPC470020
Remote Similarity	0.6352	NPC309845
Remote Similarity	0.6352	NPC260434
Remote Similarity	0.6347	NPC21429
Remote Similarity	0.6346	NPC236711
Remote Similarity	0.6341	NPC174489
Remote Similarity	0.6338	NPC91895
Remote Similarity	0.6337	NPC471762
Remote Similarity	0.6335	NPC254762
Remote Similarity	0.6335	NPC278434
Remote Similarity	0.6333	NPC224632
Remote Similarity	0.6333	NPC242116
Remote Similarity	0.633	NPC477891
Remote Similarity	0.6327	NPC935
Remote Similarity	0.6327	NPC267078
Remote Similarity	0.6324	NPC470111
Remote Similarity	0.6323	NPC117244
Remote Similarity	0.6323	NPC473763
Remote Similarity	0.6318	NPC323969
Remote Similarity	0.6316	NPC162002
Remote Similarity	0.6313	NPC12649
Remote Similarity	0.6304	NPC317701
Remote Similarity	0.6301	NPC141053
Remote Similarity	0.6301	NPC48938
Remote Similarity	0.6301	NPC474357
Remote Similarity	0.63	NPC192315
Remote Similarity	0.6296	NPC257851
Remote Similarity	0.6293	NPC270918
Remote Similarity	0.6293	NPC41982
Remote Similarity	0.629	NPC62749
Remote Similarity	0.629	NPC184225
Remote Similarity	0.629	NPC235685
Remote Similarity	0.629	NPC26641
Remote Similarity	0.6287	NPC471192
Remote Similarity	0.6286	NPC470323
Remote Similarity	0.6286	NPC470204
Remote Similarity	0.6284	NPC73994
Remote Similarity	0.6279	NPC111624
Remote Similarity	0.6276	NPC308906
Remote Similarity	0.6275	NPC182222
Remote Similarity	0.6273	NPC46895
Remote Similarity	0.6273	NPC284678
Remote Similarity	0.6272	NPC476167
Remote Similarity	0.627	NPC315822
Remote Similarity	0.627	NPC66777
Remote Similarity	0.6267	NPC326422
Remote Similarity	0.6265	NPC101350
Remote Similarity	0.6256	NPC48192
Remote Similarity	0.6256	NPC144114
Remote Similarity	0.6256	NPC470203
Remote Similarity	0.6255	NPC39092
Remote Similarity	0.625	NPC477549
Remote Similarity	0.625	NPC138370
Remote Similarity	0.625	NPC470017
Remote Similarity	0.625	NPC303225
Remote Similarity	0.6245	NPC237740
Remote Similarity	0.6245	NPC19872
Remote Similarity	0.6245	NPC176538
Remote Similarity	0.6244	NPC295158
Remote Similarity	0.6244	NPC41717
Remote Similarity	0.6244	NPC114637
Remote Similarity	0.624	NPC229893
Remote Similarity	0.624	NPC37152
Remote Similarity	0.6239	NPC265710
Remote Similarity	0.6239	NPC164340
Remote Similarity	0.6239	NPC146724
Remote Similarity	0.6225	NPC470022
Remote Similarity	0.6224	NPC60621
Remote Similarity	0.6223	NPC193238
Remote Similarity	0.6217	NPC232727
Remote Similarity	0.6216	NPC17273
Remote Similarity	0.6216	NPC141612
Remote Similarity	0.6216	NPC135601
Remote Similarity	0.621	NPC61011
Remote Similarity	0.621	NPC253675
Remote Similarity	0.621	NPC97902
Remote Similarity	0.621	NPC16659
Remote Similarity	0.6203	NPC207866
Remote Similarity	0.62	NPC30540
Remote Similarity	0.6199	NPC207851
Remote Similarity	0.6197	NPC171787
Remote Similarity	0.6193	NPC240088
Remote Similarity	0.6193	NPC219848
Remote Similarity	0.6193	NPC473380
Remote Similarity	0.6186	NPC54981
Remote Similarity	0.6184	NPC141454
Remote Similarity	0.6183	NPC276657
Remote Similarity	0.6176	NPC477979
Remote Similarity	0.6176	NPC50511
Remote Similarity	0.6175	NPC469529
Remote Similarity	0.6171	NPC476341
Remote Similarity	0.6167	NPC264285
Remote Similarity	0.6164	NPC256268
Remote Similarity	0.6164	NPC245816
Remote Similarity	0.6164	NPC476138
Remote Similarity	0.6163	NPC187145
Remote Similarity	0.6163	NPC323244
Remote Similarity	0.6157	NPC131887
Remote Similarity	0.6154	NPC472260
Remote Similarity	0.6154	NPC183777
Remote Similarity	0.615	NPC265100
Remote Similarity	0.6147	NPC471944
Remote Similarity	0.6141	NPC250178
Remote Similarity	0.6137	NPC475070
Remote Similarity	0.6137	NPC470500
Remote Similarity	0.6136	NPC271792
Remote Similarity	0.6132	NPC216612
Remote Similarity	0.6132	NPC25899
Remote Similarity	0.6132	NPC122141
Remote Similarity	0.6126	NPC108011
Remote Similarity	0.6126	NPC285923
Remote Similarity	0.6125	NPC469727
Remote Similarity	0.6123	NPC473821
Remote Similarity	0.6122	NPC132631
Remote Similarity	0.6122	NPC103687
Remote Similarity	0.6119	NPC83774
Remote Similarity	0.6119	NPC237188
Remote Similarity	0.6117	NPC478186
Remote Similarity	0.6114	NPC106824
Remote Similarity	0.6113	NPC69843
Remote Similarity	0.6113	NPC115595
Remote Similarity	0.6111	NPC476518
Remote Similarity	0.6111	NPC175602

Drug Structure

NPD1834 OpenBabel08211701082D 22 24 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 4.5468 -3.2024 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 3.6808 -2.7024 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 -3.0768 -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 -3.6646 0.5430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -3.7024 0.0000 N 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 1 0 0 0 0 1 9 2 0 0 0 0 2 13 2 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 3 0 0 0 0 7 10 1 0 0 0 0 7 18 3 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011210; DIB015731
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9879103
ChEBI
CAS Number

Drug Properties

Molecular Weight	291.06
ALogP	0.395
MLogP	2.34
XLogP	2.519
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	99.39
RO5 Violation	0