NPASS drugs

Drug Information

Drug ID:	NPD8046
Drug Name:	JTK-109
Molecular Formula:	C37H33ClFN3O4
Canonical SMILES:	Clc1ccc(cc1)c1ccc(cc1COc1ccc(c(c1)F)c1nc2c(n1C1CCCCC1)ccc(c2)C(=O)O)N1CCCC1=O
Standard InCHI:	InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)
Standard InCHIKey:	NIBYCXOKANETJM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8046

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	460
0.1-0.2	2955
0.2-0.3	9852
0.3-0.4	6916
0.4-0.5	8406
0.5-0.6	1903
0.6-0.7	398
0.7-0.8	0
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
Remote Similarity	0.6932	NPC187145
Remote Similarity	0.679	NPC285343
Remote Similarity	0.6783	NPC242923
Remote Similarity	0.6766	NPC9482
Remote Similarity	0.674	NPC471614
Remote Similarity	0.6704	NPC132329
Remote Similarity	0.669	NPC478009
Remote Similarity	0.6689	NPC472842
Remote Similarity	0.6679	NPC220852
Remote Similarity	0.6678	NPC116701
Remote Similarity	0.6667	NPC1203
Remote Similarity	0.6654	NPC194740
Remote Similarity	0.6654	NPC471762
Remote Similarity	0.663	NPC472844
Remote Similarity	0.6628	NPC472098
Remote Similarity	0.6618	NPC323198
Remote Similarity	0.6617	NPC157931
Remote Similarity	0.6606	NPC28945
Remote Similarity	0.6595	NPC107836
Remote Similarity	0.6593	NPC66777
Remote Similarity	0.6593	NPC39370
Remote Similarity	0.6587	NPC280638
Remote Similarity	0.6582	NPC474183
Remote Similarity	0.6581	NPC473186
Remote Similarity	0.6574	NPC478010
Remote Similarity	0.6561	NPC74619
Remote Similarity	0.6561	NPC478006
Remote Similarity	0.6557	NPC329631
Remote Similarity	0.6554	NPC280799
Remote Similarity	0.6544	NPC477633
Remote Similarity	0.6543	NPC471615
Remote Similarity	0.6541	NPC308906
Remote Similarity	0.654	NPC315467
Remote Similarity	0.6537	NPC329982
Remote Similarity	0.6533	NPC253675
Remote Similarity	0.6526	NPC472843
Remote Similarity	0.6526	NPC63109
Remote Similarity	0.6517	NPC323969
Remote Similarity	0.6517	NPC472099
Remote Similarity	0.6511	NPC295452
Remote Similarity	0.6511	NPC171393
Remote Similarity	0.6508	NPC279589
Remote Similarity	0.6504	NPC303658
Remote Similarity	0.6502	NPC471603
Remote Similarity	0.6502	NPC264176
Remote Similarity	0.6494	NPC323244
Remote Similarity	0.6489	NPC51854
Remote Similarity	0.6486	NPC45048
Remote Similarity	0.6483	NPC227824
Remote Similarity	0.6479	NPC314882
Remote Similarity	0.6479	NPC244543
Remote Similarity	0.6471	NPC274640
Remote Similarity	0.6464	NPC208522
Remote Similarity	0.6464	NPC87413
Remote Similarity	0.6464	NPC160898
Remote Similarity	0.6456	NPC303374
Remote Similarity	0.6454	NPC9729
Remote Similarity	0.6453	NPC472845
Remote Similarity	0.6449	NPC473187
Remote Similarity	0.6447	NPC116622
Remote Similarity	0.6446	NPC129897
Remote Similarity	0.6441	NPC469734
Remote Similarity	0.6437	NPC243850
Remote Similarity	0.6434	NPC478083
Remote Similarity	0.6431	NPC472067
Remote Similarity	0.6431	NPC472031
Remote Similarity	0.6431	NPC472066
Remote Similarity	0.6429	NPC75179
Remote Similarity	0.6429	NPC62995
Remote Similarity	0.6426	NPC6786
Remote Similarity	0.6424	NPC89549
Remote Similarity	0.6424	NPC191489
Remote Similarity	0.6423	NPC160666
Remote Similarity	0.6416	NPC475844
Remote Similarity	0.6415	NPC31700
Remote Similarity	0.6413	NPC208898
Remote Similarity	0.6408	NPC67401
Remote Similarity	0.6408	NPC56271
Remote Similarity	0.6407	NPC478011
Remote Similarity	0.6407	NPC220851
Remote Similarity	0.6404	NPC305984
Remote Similarity	0.6403	NPC470784
Remote Similarity	0.6403	NPC30540
Remote Similarity	0.64	NPC328924
Remote Similarity	0.6398	NPC313796
Remote Similarity	0.6398	NPC314855
Remote Similarity	0.6398	NPC315638
Remote Similarity	0.6398	NPC313345
Remote Similarity	0.6397	NPC470018
Remote Similarity	0.6394	NPC477533
Remote Similarity	0.6394	NPC128115
Remote Similarity	0.6386	NPC189079
Remote Similarity	0.6385	NPC314176
Remote Similarity	0.6374	NPC314297
Remote Similarity	0.6374	NPC315545
Remote Similarity	0.6374	NPC257851
Remote Similarity	0.637	NPC60621
Remote Similarity	0.6367	NPC184680
Remote Similarity	0.6367	NPC148183
Remote Similarity	0.6367	NPC152768
Remote Similarity	0.6364	NPC474688
Remote Similarity	0.6364	NPC470020
Remote Similarity	0.6364	NPC119006
Remote Similarity	0.6364	NPC477531
Remote Similarity	0.636	NPC472068
Remote Similarity	0.6357	NPC99891
Remote Similarity	0.6351	NPC133609
Remote Similarity	0.635	NPC252251
Remote Similarity	0.6348	NPC78609
Remote Similarity	0.6347	NPC144452
Remote Similarity	0.6344	NPC470785
Remote Similarity	0.6344	NPC101350
Remote Similarity	0.6344	NPC131486
Remote Similarity	0.6341	NPC478080
Remote Similarity	0.6338	NPC91868
Remote Similarity	0.6338	NPC63971
Remote Similarity	0.6337	NPC24370
Remote Similarity	0.6337	NPC319232
Remote Similarity	0.6337	NPC2497
Remote Similarity	0.6336	NPC315634
Remote Similarity	0.6336	NPC100734
Remote Similarity	0.6336	NPC88923
Remote Similarity	0.6333	NPC174760
Remote Similarity	0.6327	NPC209174
Remote Similarity	0.6327	NPC326363
Remote Similarity	0.6326	NPC469589
Remote Similarity	0.6325	NPC475666
Remote Similarity	0.6324	NPC51388
Remote Similarity	0.6321	NPC472207
Remote Similarity	0.6319	NPC318068
Remote Similarity	0.6316	NPC165964
Remote Similarity	0.6312	NPC477806
Remote Similarity	0.6312	NPC477805
Remote Similarity	0.6312	NPC477795
Remote Similarity	0.6312	NPC4687
Remote Similarity	0.6312	NPC291609
Remote Similarity	0.6312	NPC477796
Remote Similarity	0.631	NPC477532
Remote Similarity	0.6308	NPC235685
Remote Similarity	0.6306	NPC322064
Remote Similarity	0.6304	NPC474701
Remote Similarity	0.6302	NPC314834
Remote Similarity	0.63	NPC21638
Remote Similarity	0.63	NPC473449
Remote Similarity	0.6299	NPC477066
Remote Similarity	0.6298	NPC314648
Remote Similarity	0.6296	NPC48317
Remote Similarity	0.6296	NPC478012
Remote Similarity	0.6292	NPC250448
Remote Similarity	0.629	NPC169716
Remote Similarity	0.629	NPC81939
Remote Similarity	0.6288	NPC39679
Remote Similarity	0.628	NPC314056
Remote Similarity	0.6277	NPC478081
Remote Similarity	0.6277	NPC124300
Remote Similarity	0.6276	NPC284685
Remote Similarity	0.6276	NPC472436
Remote Similarity	0.6274	NPC300156
Remote Similarity	0.6273	NPC150239
Remote Similarity	0.6272	NPC470017
Remote Similarity	0.6272	NPC35042
Remote Similarity	0.6268	NPC310618
Remote Similarity	0.6264	NPC174758
Remote Similarity	0.6263	NPC475816
Remote Similarity	0.6263	NPC471782
Remote Similarity	0.6263	NPC471583
Remote Similarity	0.6259	NPC284888
Remote Similarity	0.6255	NPC304307
Remote Similarity	0.6255	NPC124920
Remote Similarity	0.6255	NPC34580
Remote Similarity	0.6255	NPC102008
Remote Similarity	0.6255	NPC118559
Remote Similarity	0.6255	NPC74575
Remote Similarity	0.6254	NPC472846
Remote Similarity	0.625	NPC53344
Remote Similarity	0.625	NPC198503
Remote Similarity	0.6246	NPC17437
Remote Similarity	0.6242	NPC77101
Remote Similarity	0.6241	NPC124086
Remote Similarity	0.6241	NPC35761
Remote Similarity	0.6241	NPC97746
Remote Similarity	0.6237	NPC94428
Remote Similarity	0.6237	NPC325976
Remote Similarity	0.6237	NPC263937
Remote Similarity	0.6236	NPC136924
Remote Similarity	0.6233	NPC172355
Remote Similarity	0.6232	NPC100547
Remote Similarity	0.6232	NPC237978
Remote Similarity	0.6232	NPC315822
Remote Similarity	0.6232	NPC228206
Remote Similarity	0.6228	NPC278540
Remote Similarity	0.6227	NPC46970
Remote Similarity	0.6226	NPC82548
Remote Similarity	0.6225	NPC260909
Remote Similarity	0.6223	NPC49547
Remote Similarity	0.6222	NPC169402
Remote Similarity	0.6222	NPC246658
Remote Similarity	0.6219	NPC478082
Remote Similarity	0.6219	NPC473540
Remote Similarity	0.6219	NPC477067

Drug Structure

NPD8046 OpenBabel08211712032D 47 53 0 0 0 0 0 0 0 0999 V2000 0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9244 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4244 2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9463 1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7553 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 6.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 2.5933 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 -8.9632 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -3.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -4.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -5.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 23 2 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 17 2 0 0 0 0 10 24 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 28 2 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 2 0 0 0 0 16 31 1 0 0 0 0 17 34 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 29 2 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 24 37 1 0 0 0 0 25 30 1 0 0 0 0 26 38 1 0 0 0 0 27 42 1 0 0 0 0 28 41 1 0 0 0 0 29 46 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 40 1 0 0 0 0 34 42 1 0 0 0 0 35 41 1 0 0 0 0 35 43 2 0 0 0 0 36 40 2 0 0 0 0 36 42 1 0 0 0 0 37 44 2 0 0 0 0 37 45 1 0 0 0 0 45 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009987
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	637.21
ALogP	-1.5119
MLogP	4.54
XLogP	8.808
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	84.66
RO5 Violation	1