NPASS drugs

Drug Information

Drug ID:	NPD5843
Drug Name:	FK-739
Molecular Formula:	C24H22N7
Canonical SMILES:	CCCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C1=NN=[N-]=N1)nccc2
Standard InCHI:	InChI=1S/C24H22N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3/q-1
Standard InCHIKey:	RQJBVGAUDGJDNB-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5843

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	955
0.1-0.2	9477
0.2-0.3	14697
0.3-0.4	2823
0.4-0.5	1622
0.5-0.6	1057
0.6-0.7	255
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	0.7989	NPC317054
Intermediate Similarity	0.7039	NPC470203
Intermediate Similarity	0.7022	NPC300238
Intermediate Similarity	0.7005	NPC469308
Remote Similarity	0.6983	NPC122141
Remote Similarity	0.6983	NPC470204
Remote Similarity	0.6944	NPC225018
Remote Similarity	0.6936	NPC469525
Remote Similarity	0.6906	NPC478182
Remote Similarity	0.6857	NPC114209
Remote Similarity	0.6854	NPC476219
Remote Similarity	0.6824	NPC251722
Remote Similarity	0.6824	NPC150259
Remote Similarity	0.6824	NPC314102
Remote Similarity	0.6816	NPC51054
Remote Similarity	0.68	NPC143872
Remote Similarity	0.678	NPC40070
Remote Similarity	0.6761	NPC470111
Remote Similarity	0.676	NPC476297
Remote Similarity	0.676	NPC120070
Remote Similarity	0.674	NPC318065
Remote Similarity	0.674	NPC206819
Remote Similarity	0.674	NPC293487
Remote Similarity	0.6739	NPC49217
Remote Similarity	0.6724	NPC20144
Remote Similarity	0.6684	NPC16659
Remote Similarity	0.6667	NPC201380
Remote Similarity	0.6667	NPC179787
Remote Similarity	0.6649	NPC478183
Remote Similarity	0.6648	NPC469975
Remote Similarity	0.6632	NPC265710
Remote Similarity	0.663	NPC478184
Remote Similarity	0.6629	NPC321911
Remote Similarity	0.6627	NPC101165
Remote Similarity	0.6611	NPC325903
Remote Similarity	0.661	NPC63545
Remote Similarity	0.6593	NPC286427
Remote Similarity	0.6584	NPC297486
Remote Similarity	0.6584	NPC240136
Remote Similarity	0.6584	NPC471402
Remote Similarity	0.6578	NPC91895
Remote Similarity	0.6576	NPC478185
Remote Similarity	0.6573	NPC469811
Remote Similarity	0.6562	NPC307191
Remote Similarity	0.6557	NPC477591
Remote Similarity	0.6557	NPC56765
Remote Similarity	0.6552	NPC73767
Remote Similarity	0.6526	NPC280852
Remote Similarity	0.6514	NPC469780
Remote Similarity	0.6514	NPC469768
Remote Similarity	0.6514	NPC469783
Remote Similarity	0.6514	NPC469784
Remote Similarity	0.6514	NPC469761
Remote Similarity	0.6514	NPC469767
Remote Similarity	0.6514	NPC469779
Remote Similarity	0.6507	NPC471603
Remote Similarity	0.6495	NPC108011
Remote Similarity	0.6494	NPC169433
Remote Similarity	0.6492	NPC240088
Remote Similarity	0.6492	NPC473380
Remote Similarity	0.6489	NPC32534
Remote Similarity	0.6477	NPC469766
Remote Similarity	0.6474	NPC216159
Remote Similarity	0.6467	NPC41257
Remote Similarity	0.6464	NPC470233
Remote Similarity	0.6461	NPC86288
Remote Similarity	0.6461	NPC204141
Remote Similarity	0.6459	NPC54981
Remote Similarity	0.6457	NPC110126
Remote Similarity	0.6457	NPC32002
Remote Similarity	0.6457	NPC315348
Remote Similarity	0.6457	NPC316811
Remote Similarity	0.6457	NPC476520
Remote Similarity	0.6452	NPC90723
Remote Similarity	0.6452	NPC317105
Remote Similarity	0.6446	NPC46358
Remote Similarity	0.6441	NPC477977
Remote Similarity	0.6437	NPC84911
Remote Similarity	0.6432	NPC44773
Remote Similarity	0.6432	NPC215584
Remote Similarity	0.6424	NPC182570
Remote Similarity	0.6424	NPC48564
Remote Similarity	0.6424	NPC265605
Remote Similarity	0.642	NPC476521
Remote Similarity	0.6413	NPC236711
Remote Similarity	0.6409	NPC53947
Remote Similarity	0.6407	NPC476322
Remote Similarity	0.6402	NPC194411
Remote Similarity	0.6394	NPC116555
Remote Similarity	0.6387	NPC471579
Remote Similarity	0.6386	NPC329825
Remote Similarity	0.6385	NPC267811
Remote Similarity	0.6383	NPC56233
Remote Similarity	0.6379	NPC261195
Remote Similarity	0.6379	NPC96102
Remote Similarity	0.6379	NPC29886
Remote Similarity	0.6378	NPC476341
Remote Similarity	0.6374	NPC69914
Remote Similarity	0.6374	NPC282398
Remote Similarity	0.6373	NPC12649
Remote Similarity	0.6364	NPC476522
Remote Similarity	0.6364	NPC472289
Remote Similarity	0.6364	NPC469541
Remote Similarity	0.6364	NPC474986
Remote Similarity	0.6364	NPC476013
Remote Similarity	0.6359	NPC471609
Remote Similarity	0.6354	NPC282531
Remote Similarity	0.6347	NPC290094
Remote Similarity	0.6343	NPC125746
Remote Similarity	0.6343	NPC105127
Remote Similarity	0.6341	NPC143603
Remote Similarity	0.6341	NPC91958
Remote Similarity	0.6337	NPC471322
Remote Similarity	0.6333	NPC288838
Remote Similarity	0.633	NPC280864
Remote Similarity	0.633	NPC17751
Remote Similarity	0.633	NPC2165
Remote Similarity	0.633	NPC195507
Remote Similarity	0.6321	NPC282247
Remote Similarity	0.6316	NPC71238
Remote Similarity	0.6316	NPC476131
Remote Similarity	0.6316	NPC97343
Remote Similarity	0.6302	NPC37423
Remote Similarity	0.6302	NPC275305
Remote Similarity	0.6302	NPC297034
Remote Similarity	0.6289	NPC176199
Remote Similarity	0.6289	NPC215795
Remote Similarity	0.6286	NPC470266
Remote Similarity	0.6283	NPC82331
Remote Similarity	0.6278	NPC314372
Remote Similarity	0.6271	NPC104483
Remote Similarity	0.6257	NPC190296
Remote Similarity	0.6256	NPC24864
Remote Similarity	0.625	NPC138842
Remote Similarity	0.6243	NPC478186
Remote Similarity	0.6237	NPC68354
Remote Similarity	0.6237	NPC193740
Remote Similarity	0.6237	NPC129721
Remote Similarity	0.6237	NPC216643
Remote Similarity	0.6236	NPC279081
Remote Similarity	0.6235	NPC169625
Remote Similarity	0.6235	NPC202957
Remote Similarity	0.623	NPC105818
Remote Similarity	0.623	NPC24678
Remote Similarity	0.6229	NPC198988
Remote Similarity	0.6229	NPC296437
Remote Similarity	0.6226	NPC242923
Remote Similarity	0.622	NPC192209
Remote Similarity	0.622	NPC476566
Remote Similarity	0.6215	NPC476528
Remote Similarity	0.6215	NPC476433
Remote Similarity	0.6203	NPC475990
Remote Similarity	0.6196	NPC288232
Remote Similarity	0.6188	NPC285731
Remote Similarity	0.6186	NPC474958
Remote Similarity	0.6185	NPC22079
Remote Similarity	0.618	NPC88097
Remote Similarity	0.6178	NPC158055
Remote Similarity	0.6176	NPC166424
Remote Similarity	0.6176	NPC146373
Remote Similarity	0.6176	NPC245244
Remote Similarity	0.6169	NPC231536
Remote Similarity	0.6163	NPC89490
Remote Similarity	0.6163	NPC9856
Remote Similarity	0.6162	NPC469760
Remote Similarity	0.6162	NPC469765
Remote Similarity	0.6162	NPC469763
Remote Similarity	0.6162	NPC469786
Remote Similarity	0.6162	NPC25008
Remote Similarity	0.6162	NPC73952
Remote Similarity	0.6162	NPC281094
Remote Similarity	0.6162	NPC200214
Remote Similarity	0.6162	NPC259644
Remote Similarity	0.6159	NPC84268
Remote Similarity	0.6158	NPC274229
Remote Similarity	0.6149	NPC256893
Remote Similarity	0.6149	NPC82295
Remote Similarity	0.6149	NPC27802
Remote Similarity	0.6145	NPC115611
Remote Similarity	0.6145	NPC230002
Remote Similarity	0.6143	NPC116622
Remote Similarity	0.6141	NPC33421
Remote Similarity	0.6138	NPC253687
Remote Similarity	0.6134	NPC469529
Remote Similarity	0.6129	NPC75540
Remote Similarity	0.6129	NPC211572
Remote Similarity	0.6129	NPC70922
Remote Similarity	0.6129	NPC212376
Remote Similarity	0.6129	NPC80597
Remote Similarity	0.6127	NPC329896
Remote Similarity	0.6127	NPC475090
Remote Similarity	0.6127	NPC475105
Remote Similarity	0.6126	NPC49954
Remote Similarity	0.6126	NPC474561
Remote Similarity	0.612	NPC471957
Remote Similarity	0.612	NPC477974
Remote Similarity	0.6118	NPC27740
Remote Similarity	0.6117	NPC92796
Remote Similarity	0.6117	NPC135141
Remote Similarity	0.6116	NPC470323

Drug Structure

NPD5843 OpenBabel08211708292D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.6097 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 4.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 4.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 25 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 30 2 0 0 0 0 M CHG 1 30 -1 M END $$$$

External Identifiers

TTD	DIB016514
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.19
ALogP
MLogP	3.33
XLogP
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	65.04
RO5 Violation	0