NPASS drugs

Drug Information

Drug ID:	NPD1480
Drug Name:
Molecular Formula:	C14H9FN4O
Canonical SMILES:	[18F]c1ccc2c(n1)oc(n2)c1cnc2c(c1)ccn2C
Standard InCHI:	InChI=1S/C14H9FN4O/c1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13/h2-7H,1H3/i15-1
Standard InCHIKey:	WYQHKOHCTMNFAU-HUYCHCPVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1480

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	944
0.1-0.2	10258
0.2-0.3	4954
0.3-0.4	10959
0.4-0.5	1994
0.5-0.6	1517
0.6-0.7	254
0.7-0.8	10
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	0.7384	NPC50511
Intermediate Similarity	0.7218	NPC102593
Intermediate Similarity	0.7218	NPC196718
Intermediate Similarity	0.7088	NPC53534
Intermediate Similarity	0.7082	NPC161801
Intermediate Similarity	0.7061	NPC63109
Intermediate Similarity	0.7061	NPC258048
Intermediate Similarity	0.7052	NPC141053
Intermediate Similarity	0.7034	NPC74619
Intermediate Similarity	0.7008	NPC30540
Remote Similarity	0.6992	NPC152620
Remote Similarity	0.6987	NPC287208
Remote Similarity	0.6913	NPC472289
Remote Similarity	0.6905	NPC260434
Remote Similarity	0.6902	NPC235685
Remote Similarity	0.6875	NPC101350
Remote Similarity	0.6862	NPC472259
Remote Similarity	0.6846	NPC116555
Remote Similarity	0.68	NPC122436
Remote Similarity	0.6772	NPC160666
Remote Similarity	0.6768	NPC26543
Remote Similarity	0.6761	NPC267811
Remote Similarity	0.6759	NPC314954
Remote Similarity	0.6727	NPC77101
Remote Similarity	0.6706	NPC471615
Remote Similarity	0.6705	NPC240384
Remote Similarity	0.6694	NPC242923
Remote Similarity	0.668	NPC174672
Remote Similarity	0.668	NPC174758
Remote Similarity	0.6667	NPC471603
Remote Similarity	0.6653	NPC123839
Remote Similarity	0.6639	NPC266249
Remote Similarity	0.6628	NPC148889
Remote Similarity	0.6627	NPC216612
Remote Similarity	0.6608	NPC315411
Remote Similarity	0.6604	NPC63971
Remote Similarity	0.6604	NPC91868
Remote Similarity	0.6602	NPC115595
Remote Similarity	0.6599	NPC118940
Remote Similarity	0.6593	NPC150447
Remote Similarity	0.6588	NPC107160
Remote Similarity	0.6588	NPC187145
Remote Similarity	0.6582	NPC198673
Remote Similarity	0.6579	NPC165964
Remote Similarity	0.6571	NPC82548
Remote Similarity	0.657	NPC57398
Remote Similarity	0.6569	NPC267928
Remote Similarity	0.6564	NPC182222
Remote Similarity	0.6562	NPC471762
Remote Similarity	0.6562	NPC66777
Remote Similarity	0.6561	NPC315061
Remote Similarity	0.6548	NPC323969
Remote Similarity	0.654	NPC295452
Remote Similarity	0.654	NPC171393
Remote Similarity	0.6525	NPC314222
Remote Similarity	0.6525	NPC196449
Remote Similarity	0.6525	NPC329631
Remote Similarity	0.6523	NPC257851
Remote Similarity	0.652	NPC274982
Remote Similarity	0.6515	NPC75179
Remote Similarity	0.6508	NPC308906
Remote Similarity	0.6491	NPC472434
Remote Similarity	0.6488	NPC19872
Remote Similarity	0.6486	NPC469554
Remote Similarity	0.6473	NPC239954
Remote Similarity	0.6473	NPC116622
Remote Similarity	0.6473	NPC168911
Remote Similarity	0.6471	NPC322482
Remote Similarity	0.6471	NPC472436
Remote Similarity	0.6463	NPC243850
Remote Similarity	0.6459	NPC157931
Remote Similarity	0.6455	NPC472066
Remote Similarity	0.6455	NPC472031
Remote Similarity	0.6455	NPC472067
Remote Similarity	0.6448	NPC470323
Remote Similarity	0.6448	NPC21461
Remote Similarity	0.6443	NPC250178
Remote Similarity	0.644	NPC282247
Remote Similarity	0.644	NPC476287
Remote Similarity	0.6431	NPC56271
Remote Similarity	0.6426	NPC146418
Remote Similarity	0.6423	NPC935
Remote Similarity	0.6423	NPC267078
Remote Similarity	0.6423	NPC101543
Remote Similarity	0.6421	NPC472435
Remote Similarity	0.6406	NPC130570
Remote Similarity	0.6406	NPC229893
Remote Similarity	0.6398	NPC474357
Remote Similarity	0.6381	NPC472068
Remote Similarity	0.6379	NPC81535
Remote Similarity	0.6364	NPC106824
Remote Similarity	0.6341	NPC476138
Remote Similarity	0.6341	NPC245816
Remote Similarity	0.6341	NPC475774
Remote Similarity	0.634	NPC471614
Remote Similarity	0.6337	NPC474916
Remote Similarity	0.6314	NPC168209
Remote Similarity	0.6311	NPC284338
Remote Similarity	0.6298	NPC207686
Remote Similarity	0.6296	NPC9729
Remote Similarity	0.6293	NPC317054
Remote Similarity	0.6292	NPC72905
Remote Similarity	0.6285	NPC477979
Remote Similarity	0.6275	NPC131885
Remote Similarity	0.6275	NPC317701
Remote Similarity	0.6273	NPC51854
Remote Similarity	0.627	NPC212213
Remote Similarity	0.6269	NPC316756
Remote Similarity	0.6264	NPC472061
Remote Similarity	0.6261	NPC118084
Remote Similarity	0.626	NPC36405
Remote Similarity	0.6255	NPC123976
Remote Similarity	0.6255	NPC167860
Remote Similarity	0.6255	NPC269367
Remote Similarity	0.625	NPC132539
Remote Similarity	0.6245	NPC194740
Remote Similarity	0.624	NPC175150
Remote Similarity	0.624	NPC243633
Remote Similarity	0.6235	NPC27041
Remote Similarity	0.6235	NPC472063
Remote Similarity	0.6235	NPC472062
Remote Similarity	0.6235	NPC472069
Remote Similarity	0.6235	NPC305984
Remote Similarity	0.6231	NPC103687
Remote Similarity	0.6231	NPC132631
Remote Similarity	0.6225	NPC472064
Remote Similarity	0.6221	NPC69843
Remote Similarity	0.6218	NPC20249
Remote Similarity	0.6216	NPC314633
Remote Similarity	0.6215	NPC185782
Remote Similarity	0.6212	NPC180504
Remote Similarity	0.6212	NPC172222
Remote Similarity	0.621	NPC200836
Remote Similarity	0.621	NPC53144
Remote Similarity	0.6208	NPC142385
Remote Similarity	0.6207	NPC249614
Remote Similarity	0.6205	NPC472260
Remote Similarity	0.6202	NPC17305
Remote Similarity	0.6202	NPC60621
Remote Similarity	0.6196	NPC62995
Remote Similarity	0.6196	NPC177996
Remote Similarity	0.6196	NPC147983
Remote Similarity	0.6194	NPC232727
Remote Similarity	0.6194	NPC99891
Remote Similarity	0.6187	NPC288987
Remote Similarity	0.6187	NPC48317
Remote Similarity	0.6186	NPC314281
Remote Similarity	0.6186	NPC40530
Remote Similarity	0.6183	NPC315822
Remote Similarity	0.6182	NPC303374
Remote Similarity	0.6179	NPC123395
Remote Similarity	0.6174	NPC328924
Remote Similarity	0.6173	NPC84853
Remote Similarity	0.6172	NPC12100
Remote Similarity	0.6171	NPC39092
Remote Similarity	0.6169	NPC295898
Remote Similarity	0.6165	NPC477549
Remote Similarity	0.6162	NPC178858
Remote Similarity	0.616	NPC472065
Remote Similarity	0.6157	NPC477590
Remote Similarity	0.6157	NPC477585
Remote Similarity	0.6157	NPC477588
Remote Similarity	0.6157	NPC16066
Remote Similarity	0.6157	NPC237740
Remote Similarity	0.6157	NPC477586
Remote Similarity	0.6154	NPC121327
Remote Similarity	0.6151	NPC472070
Remote Similarity	0.6145	NPC323244
Remote Similarity	0.6145	NPC186351
Remote Similarity	0.6142	NPC26679
Remote Similarity	0.6142	NPC264176
Remote Similarity	0.6142	NPC471193
Remote Similarity	0.6142	NPC15801
Remote Similarity	0.6142	NPC471194
Remote Similarity	0.6133	NPC315499
Remote Similarity	0.6133	NPC322064
Remote Similarity	0.6131	NPC137353
Remote Similarity	0.6128	NPC39370
Remote Similarity	0.6128	NPC253675
Remote Similarity	0.6124	NPC298436
Remote Similarity	0.6122	NPC156003
Remote Similarity	0.612	NPC327592
Remote Similarity	0.6115	NPC220851
Remote Similarity	0.6113	NPC187558
Remote Similarity	0.6113	NPC474767
Remote Similarity	0.6113	NPC103361
Remote Similarity	0.6113	NPC473186
Remote Similarity	0.6113	NPC179896
Remote Similarity	0.6107	NPC326422
Remote Similarity	0.6104	NPC211813
Remote Similarity	0.6104	NPC143977
Remote Similarity	0.6096	NPC317373
Remote Similarity	0.6094	NPC164664
Remote Similarity	0.6094	NPC476518
Remote Similarity	0.6092	NPC205372
Remote Similarity	0.6092	NPC161887
Remote Similarity	0.6092	NPC266551
Remote Similarity	0.6092	NPC219963
Remote Similarity	0.609	NPC220852
Remote Similarity	0.6089	NPC477806

Drug Structure

NPD1480 OpenBabel08211700192D 20 23 0 0 0 0 0 0 0 0999 V2000 5.3091 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.6011 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 19 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 M ISO 1 15 18 M END $$$$

External Identifiers

TTD	DNCL001964
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53243932
ChEBI
CAS Number

Drug Properties

Molecular Weight	268.08
ALogP	0.1972
MLogP	2.34
XLogP	2.507
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	56.74
RO5 Violation	0