NPASS drugs

Drug Information

Drug ID:	NPD1215
Drug Name:	PF-4878691
Molecular Formula:	C14H11F3N4O
Canonical SMILES:	Nc1nc(cc2c1nc(n2Cc1ccccc1)O)C(F)(F)F
Standard InCHI:	InChI=1S/C14H11F3N4O/c15-14(16,17)10-6-9-11(12(18)19-10)20-13(22)21(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,18,19)(H,20,22)
Standard InCHIKey:	OQBWPSLLJDBFNI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1215

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	773
0.1-0.2	11164
0.2-0.3	12862
0.3-0.4	2761
0.4-0.5	1555
0.5-0.6	1346
0.6-0.7	393
0.7-0.8	35
0.8-0.85	1
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	0.8494	NPC317054
Intermediate Similarity	0.784	NPC114209
Intermediate Similarity	0.7711	NPC476297
Intermediate Similarity	0.7711	NPC120070
Intermediate Similarity	0.7711	NPC476219
Intermediate Similarity	0.7427	NPC470204
Intermediate Similarity	0.7384	NPC225018
Intermediate Similarity	0.7384	NPC470203
Intermediate Similarity	0.7377	NPC472289
Intermediate Similarity	0.7329	NPC216159
Intermediate Similarity	0.7316	NPC469308
Intermediate Similarity	0.7289	NPC204141
Intermediate Similarity	0.7278	NPC469975
Intermediate Similarity	0.7273	NPC42483
Intermediate Similarity	0.7267	NPC300238
Intermediate Similarity	0.7262	NPC282531
Intermediate Similarity	0.7256	NPC115611
Intermediate Similarity	0.7256	NPC284635
Intermediate Similarity	0.7225	NPC122141
Intermediate Similarity	0.7208	NPC471603
Intermediate Similarity	0.7143	NPC63545
Intermediate Similarity	0.7143	NPC478184
Intermediate Similarity	0.7119	NPC278874
Intermediate Similarity	0.7101	NPC179787
Intermediate Similarity	0.7101	NPC469811
Intermediate Similarity	0.7101	NPC470111
Intermediate Similarity	0.7101	NPC201380
Intermediate Similarity	0.7095	NPC208060
Intermediate Similarity	0.7079	NPC164664
Intermediate Similarity	0.7059	NPC321911
Intermediate Similarity	0.7055	NPC198988
Intermediate Similarity	0.7039	NPC105758
Intermediate Similarity	0.7039	NPC476688
Intermediate Similarity	0.7039	NPC476686
Intermediate Similarity	0.7027	NPC476341
Intermediate Similarity	0.7005	NPC116555
Remote Similarity	0.6989	NPC478185
Remote Similarity	0.6989	NPC224632
Remote Similarity	0.6973	NPC108011
Remote Similarity	0.6971	NPC293487
Remote Similarity	0.697	NPC125746
Remote Similarity	0.6957	NPC477891
Remote Similarity	0.6949	NPC317105
Remote Similarity	0.6941	NPC478186
Remote Similarity	0.6936	NPC325903
Remote Similarity	0.6919	NPC471609
Remote Similarity	0.6914	NPC236711
Remote Similarity	0.6909	NPC325252
Remote Similarity	0.6886	NPC88097
Remote Similarity	0.6886	NPC104483
Remote Similarity	0.6882	NPC470440
Remote Similarity	0.6872	NPC49217
Remote Similarity	0.6865	NPC144114
Remote Similarity	0.6865	NPC307191
Remote Similarity	0.6854	NPC478182
Remote Similarity	0.6821	NPC40070
Remote Similarity	0.6816	NPC195507
Remote Similarity	0.6816	NPC2165
Remote Similarity	0.6814	NPC267811
Remote Similarity	0.6798	NPC253687
Remote Similarity	0.6782	NPC470233
Remote Similarity	0.678	NPC477591
Remote Similarity	0.6778	NPC56233
Remote Similarity	0.6778	NPC478183
Remote Similarity	0.6776	NPC471579
Remote Similarity	0.6765	NPC20144
Remote Similarity	0.6762	NPC107160
Remote Similarity	0.676	NPC247987
Remote Similarity	0.6749	NPC282247
Remote Similarity	0.6748	NPC250178
Remote Similarity	0.6746	NPC59084
Remote Similarity	0.6744	NPC143872
Remote Similarity	0.6706	NPC473868
Remote Similarity	0.6706	NPC63157
Remote Similarity	0.6703	NPC91895
Remote Similarity	0.6703	NPC32534
Remote Similarity	0.6667	NPC288445
Remote Similarity	0.6667	NPC471322
Remote Similarity	0.6667	NPC190296
Remote Similarity	0.6667	NPC265710
Remote Similarity	0.6667	NPC82331
Remote Similarity	0.6647	NPC296437
Remote Similarity	0.6647	NPC2949
Remote Similarity	0.6645	NPC143156
Remote Similarity	0.6631	NPC24864
Remote Similarity	0.6631	NPC16659
Remote Similarity	0.663	NPC274229
Remote Similarity	0.6619	NPC130570
Remote Similarity	0.6614	NPC21429
Remote Similarity	0.6613	NPC240088
Remote Similarity	0.6613	NPC473380
Remote Similarity	0.6607	NPC218268
Remote Similarity	0.6606	NPC22079
Remote Similarity	0.659	NPC159856
Remote Similarity	0.659	NPC86288
Remote Similarity	0.659	NPC314372
Remote Similarity	0.6588	NPC110126
Remote Similarity	0.6584	NPC46358
Remote Similarity	0.6582	NPC162689
Remote Similarity	0.6582	NPC54102
Remote Similarity	0.6574	NPC158055
Remote Similarity	0.6568	NPC105127
Remote Similarity	0.6566	NPC101165
Remote Similarity	0.6566	NPC256893
Remote Similarity	0.6564	NPC75999
Remote Similarity	0.6564	NPC250361
Remote Similarity	0.6562	NPC265605
Remote Similarity	0.6562	NPC48564
Remote Similarity	0.6562	NPC182570
Remote Similarity	0.6561	NPC48938
Remote Similarity	0.6561	NPC148140
Remote Similarity	0.6559	NPC280852
Remote Similarity	0.6556	NPC229173
Remote Similarity	0.655	NPC476521
Remote Similarity	0.6543	NPC27740
Remote Similarity	0.6529	NPC476433
Remote Similarity	0.6529	NPC476528
Remote Similarity	0.6522	NPC41174
Remote Similarity	0.6522	NPC97343
Remote Similarity	0.6519	NPC81561
Remote Similarity	0.6514	NPC471957
Remote Similarity	0.6514	NPC21605
Remote Similarity	0.6512	NPC88121
Remote Similarity	0.651	NPC254762
Remote Similarity	0.6509	NPC470266
Remote Similarity	0.6509	NPC96102
Remote Similarity	0.6502	NPC71238
Remote Similarity	0.65	NPC135141
Remote Similarity	0.65	NPC475990
Remote Similarity	0.65	NPC474880
Remote Similarity	0.65	NPC221786
Remote Similarity	0.65	NPC92796
Remote Similarity	0.6491	NPC73767
Remote Similarity	0.6491	NPC476013
Remote Similarity	0.6491	NPC474986
Remote Similarity	0.6491	NPC476522
Remote Similarity	0.6489	NPC12649
Remote Similarity	0.6485	NPC473762
Remote Similarity	0.6474	NPC476408
Remote Similarity	0.6471	NPC150259
Remote Similarity	0.6471	NPC84911
Remote Similarity	0.6471	NPC314102
Remote Similarity	0.6471	NPC251722
Remote Similarity	0.6471	NPC474958
Remote Similarity	0.6467	NPC82295
Remote Similarity	0.6467	NPC317430
Remote Similarity	0.6464	NPC255229
Remote Similarity	0.6464	NPC81229
Remote Similarity	0.6461	NPC138842
Remote Similarity	0.6461	NPC232798
Remote Similarity	0.6458	NPC141612
Remote Similarity	0.6458	NPC17273
Remote Similarity	0.6458	NPC135601
Remote Similarity	0.6458	NPC62749
Remote Similarity	0.6457	NPC288838
Remote Similarity	0.6456	NPC476566
Remote Similarity	0.6453	NPC238499
Remote Similarity	0.6452	NPC314557
Remote Similarity	0.6446	NPC473587
Remote Similarity	0.6444	NPC129721
Remote Similarity	0.6441	NPC105818
Remote Similarity	0.6441	NPC24678
Remote Similarity	0.6435	NPC21461
Remote Similarity	0.6435	NPC470323
Remote Similarity	0.6435	NPC160666
Remote Similarity	0.6421	NPC191415
Remote Similarity	0.6416	NPC197068
Remote Similarity	0.6412	NPC261195
Remote Similarity	0.6412	NPC29886
Remote Similarity	0.6408	NPC54981
Remote Similarity	0.6407	NPC282398
Remote Similarity	0.6407	NPC475428
Remote Similarity	0.6406	NPC935
Remote Similarity	0.6406	NPC267078
Remote Similarity	0.6404	NPC216713
Remote Similarity	0.6404	NPC472834
Remote Similarity	0.6398	NPC215519
Remote Similarity	0.6396	NPC39092
Remote Similarity	0.6395	NPC476520
Remote Similarity	0.6393	NPC476118
Remote Similarity	0.6393	NPC271797
Remote Similarity	0.6393	NPC21174
Remote Similarity	0.6392	NPC84268
Remote Similarity	0.6392	NPC230805
Remote Similarity	0.6389	NPC69843
Remote Similarity	0.6387	NPC102755
Remote Similarity	0.6384	NPC37548
Remote Similarity	0.6383	NPC315715
Remote Similarity	0.6382	NPC265576
Remote Similarity	0.6376	NPC474357
Remote Similarity	0.6369	NPC25008
Remote Similarity	0.6369	NPC73952
Remote Similarity	0.6369	NPC469760
Remote Similarity	0.6369	NPC475450
Remote Similarity	0.6369	NPC259644
Remote Similarity	0.6369	NPC469786
Remote Similarity	0.6369	NPC469763
Remote Similarity	0.6369	NPC469765
Remote Similarity	0.6369	NPC281094
Remote Similarity	0.6369	NPC179365

Drug Structure

NPD1215 OpenBabel08211700192D 25 27 0 0 0 0 0 0 0 0999 V2000 1.9052 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 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 -1.6092 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 4.0352 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 3.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 3.6691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 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 0.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001524
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	308.09
ALogP	-0.0873
MLogP	2.12
XLogP	3.945
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	76.96
RO5 Violation	0