NPASS drugs

Drug Information

Drug ID:	NPD5139
Drug Name:	BAY-85-8102
Molecular Formula:	C22H27FN4O2
Canonical SMILES:	[18F]CCOc1ccc(cc1)c1nn2c(c1CC(=O)N(CC)CC)nc(cc2C)C
Standard InCHI:	InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3/i23-1
Standard InCHIKey:	FLZZFWBNYJNHMY-VNRZBHCFSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5139

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	438
0.1-0.2	3113
0.2-0.3	9618
0.3-0.4	6491
0.4-0.5	8568
0.5-0.6	2119
0.6-0.7	534
0.7-0.8	9
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	0.75	NPC315822
Intermediate Similarity	0.7296	NPC471615
Intermediate Similarity	0.7277	NPC471762
Intermediate Similarity	0.7249	NPC62995
Intermediate Similarity	0.7246	NPC115595
Intermediate Similarity	0.7203	NPC66777
Intermediate Similarity	0.7161	NPC157931
Intermediate Similarity	0.7074	NPC242923
Intermediate Similarity	0.7	NPC160666
Remote Similarity	0.6996	NPC305984
Remote Similarity	0.6974	NPC243850
Remote Similarity	0.697	NPC264176
Remote Similarity	0.6957	NPC269367
Remote Similarity	0.6946	NPC187145
Remote Similarity	0.6946	NPC257851
Remote Similarity	0.6937	NPC280638
Remote Similarity	0.6936	NPC308906
Remote Similarity	0.692	NPC51854
Remote Similarity	0.6898	NPC144114
Remote Similarity	0.6897	NPC472098
Remote Similarity	0.6892	NPC56271
Remote Similarity	0.688	NPC9729
Remote Similarity	0.6864	NPC298436
Remote Similarity	0.6838	NPC16066
Remote Similarity	0.6835	NPC323969
Remote Similarity	0.6833	NPC471593
Remote Similarity	0.6824	NPC471603
Remote Similarity	0.6822	NPC303658
Remote Similarity	0.6822	NPC473041
Remote Similarity	0.681	NPC471304
Remote Similarity	0.6798	NPC295898
Remote Similarity	0.6767	NPC174758
Remote Similarity	0.6765	NPC128115
Remote Similarity	0.6761	NPC30540
Remote Similarity	0.6723	NPC48317
Remote Similarity	0.6722	NPC97746
Remote Similarity	0.6719	NPC472031
Remote Similarity	0.6719	NPC472067
Remote Similarity	0.6719	NPC472066
Remote Similarity	0.6708	NPC311906
Remote Similarity	0.6682	NPC177404
Remote Similarity	0.6682	NPC283152
Remote Similarity	0.6681	NPC96321
Remote Similarity	0.668	NPC130570
Remote Similarity	0.668	NPC303374
Remote Similarity	0.6667	NPC470020
Remote Similarity	0.6667	NPC152768
Remote Similarity	0.6667	NPC477891
Remote Similarity	0.6667	NPC148183
Remote Similarity	0.6667	NPC180504
Remote Similarity	0.6652	NPC476465
Remote Similarity	0.6652	NPC82548
Remote Similarity	0.6651	NPC476686
Remote Similarity	0.6651	NPC105758
Remote Similarity	0.6651	NPC476688
Remote Similarity	0.6639	NPC220851
Remote Similarity	0.6639	NPC194740
Remote Similarity	0.6638	NPC329747
Remote Similarity	0.6637	NPC472289
Remote Similarity	0.6636	NPC278874
Remote Similarity	0.6635	NPC26872
Remote Similarity	0.6625	NPC472099
Remote Similarity	0.6624	NPC174672
Remote Similarity	0.662	NPC208060
Remote Similarity	0.6619	NPC26850
Remote Similarity	0.6598	NPC60621
Remote Similarity	0.6597	NPC274982
Remote Similarity	0.6594	NPC287437
Remote Similarity	0.659	NPC312872
Remote Similarity	0.6586	NPC184680
Remote Similarity	0.6584	NPC21638
Remote Similarity	0.6584	NPC473449
Remote Similarity	0.6583	NPC250178
Remote Similarity	0.6581	NPC475910
Remote Similarity	0.6575	NPC472068
Remote Similarity	0.656	NPC470784
Remote Similarity	0.656	NPC470785
Remote Similarity	0.656	NPC474183
Remote Similarity	0.6555	NPC50562
Remote Similarity	0.6543	NPC322482
Remote Similarity	0.6543	NPC122436
Remote Similarity	0.6542	NPC131885
Remote Similarity	0.6538	NPC249583
Remote Similarity	0.6535	NPC194967
Remote Similarity	0.6534	NPC475816
Remote Similarity	0.6532	NPC473105
Remote Similarity	0.6532	NPC84478
Remote Similarity	0.6532	NPC329631
Remote Similarity	0.6531	NPC478078
Remote Similarity	0.6529	NPC198503
Remote Similarity	0.6527	NPC67658
Remote Similarity	0.6524	NPC285558
Remote Similarity	0.6518	NPC217176
Remote Similarity	0.6511	NPC287208
Remote Similarity	0.6506	NPC208898
Remote Similarity	0.6506	NPC253675
Remote Similarity	0.65	NPC63109
Remote Similarity	0.6498	NPC146418
Remote Similarity	0.6496	NPC470164
Remote Similarity	0.6496	NPC472111
Remote Similarity	0.6496	NPC323345
Remote Similarity	0.6494	NPC329793
Remote Similarity	0.6483	NPC469589
Remote Similarity	0.6482	NPC171393
Remote Similarity	0.6482	NPC295452
Remote Similarity	0.6478	NPC127085
Remote Similarity	0.6478	NPC72211
Remote Similarity	0.6473	NPC194040
Remote Similarity	0.6473	NPC467439
Remote Similarity	0.6473	NPC204385
Remote Similarity	0.6468	NPC4687
Remote Similarity	0.6468	NPC471614
Remote Similarity	0.6466	NPC232727
Remote Similarity	0.6463	NPC472193
Remote Similarity	0.6449	NPC224632
Remote Similarity	0.6446	NPC136924
Remote Similarity	0.6446	NPC168209
Remote Similarity	0.6444	NPC151781
Remote Similarity	0.6444	NPC236668
Remote Similarity	0.6444	NPC74562
Remote Similarity	0.6444	NPC316181
Remote Similarity	0.6441	NPC206201
Remote Similarity	0.6434	NPC216612
Remote Similarity	0.6432	NPC12100
Remote Similarity	0.6431	NPC81939
Remote Similarity	0.6429	NPC101350
Remote Similarity	0.6426	NPC474192
Remote Similarity	0.6426	NPC475720
Remote Similarity	0.6426	NPC45190
Remote Similarity	0.6426	NPC196718
Remote Similarity	0.6423	NPC319232
Remote Similarity	0.6423	NPC2497
Remote Similarity	0.6423	NPC24370
Remote Similarity	0.6422	NPC11017
Remote Similarity	0.6417	NPC146976
Remote Similarity	0.6417	NPC50511
Remote Similarity	0.6413	NPC176127
Remote Similarity	0.641	NPC223427
Remote Similarity	0.6409	NPC288943
Remote Similarity	0.6408	NPC205372
Remote Similarity	0.6406	NPC475666
Remote Similarity	0.6404	NPC133140
Remote Similarity	0.6404	NPC195268
Remote Similarity	0.6402	NPC308137
Remote Similarity	0.6402	NPC310211
Remote Similarity	0.64	NPC220852
Remote Similarity	0.6398	NPC53344
Remote Similarity	0.6397	NPC124920
Remote Similarity	0.6397	NPC118559
Remote Similarity	0.6397	NPC304307
Remote Similarity	0.6397	NPC34580
Remote Similarity	0.6393	NPC17305
Remote Similarity	0.6392	NPC188400
Remote Similarity	0.6391	NPC70259
Remote Similarity	0.639	NPC330009
Remote Similarity	0.6389	NPC235685
Remote Similarity	0.6388	NPC473569
Remote Similarity	0.6387	NPC290689
Remote Similarity	0.6386	NPC260434
Remote Similarity	0.6384	NPC62069
Remote Similarity	0.6379	NPC476582
Remote Similarity	0.6379	NPC4071
Remote Similarity	0.6379	NPC476578
Remote Similarity	0.6378	NPC99891
Remote Similarity	0.6376	NPC79293
Remote Similarity	0.6376	NPC164664
Remote Similarity	0.6376	NPC279401
Remote Similarity	0.6375	NPC469592
Remote Similarity	0.6375	NPC471080
Remote Similarity	0.6375	NPC476287
Remote Similarity	0.6371	NPC100547
Remote Similarity	0.6371	NPC470931
Remote Similarity	0.6367	NPC175150
Remote Similarity	0.6367	NPC46970
Remote Similarity	0.6367	NPC243633
Remote Similarity	0.6364	NPC267928
Remote Similarity	0.636	NPC473186
Remote Similarity	0.636	NPC87413
Remote Similarity	0.636	NPC102593
Remote Similarity	0.6356	NPC470018
Remote Similarity	0.6356	NPC300156
Remote Similarity	0.6352	NPC150239
Remote Similarity	0.6352	NPC176538
Remote Similarity	0.6352	NPC477019
Remote Similarity	0.6352	NPC225279
Remote Similarity	0.6348	NPC205934
Remote Similarity	0.6348	NPC43787
Remote Similarity	0.6345	NPC223409
Remote Similarity	0.6345	NPC322135
Remote Similarity	0.6345	NPC95240
Remote Similarity	0.6344	NPC230805
Remote Similarity	0.634	NPC162484
Remote Similarity	0.634	NPC475774
Remote Similarity	0.6339	NPC168922
Remote Similarity	0.6335	NPC84347
Remote Similarity	0.6331	NPC261251
Remote Similarity	0.6331	NPC140296
Remote Similarity	0.6331	NPC74575
Remote Similarity	0.6329	NPC313189
Remote Similarity	0.6329	NPC193238

Drug Structure

NPD5139 OpenBabel08211706322D 29 31 0 0 0 0 0 0 0 0999 V2000 2.1871 5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 4.4895 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.3660 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 1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.5000 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 0.5909 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 3.9543 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 -0.3872 2.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 24 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 25 27 1 0 0 0 0 M ISO 1 23 18 M END $$$$

External Identifiers

TTD	DIB016889
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.21
ALogP	1.3464
MLogP	3.11
XLogP	4.235
HDA	5
HBD	0
Rotatable Bonds	14
TPSA	59.73
RO5 Violation	0