NPASS drugs

Drug Information

Drug ID:	NPD7417
Drug Name:	JTK-652
Molecular Formula:	C30H29NO4
Canonical SMILES:	OC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)ccc(c3)OCc1ccccc1
Standard InCHI:	InChI=1S/C30H29NO4/c32-30(33)22-11-13-24-26(17-22)31-15-16-34-27-18-23(35-19-20-7-3-1-4-8-20)12-14-25(27)29(31)28(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,17-18,21H,2,5-6,9-10,15-16,19H2,(H,32,33)
Standard InCHIKey:	ZGTZSYZCOFTVJF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7417

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	341
0.1-0.2	1551
0.2-0.3	6084
0.3-0.4	6565
0.4-0.5	6217
0.5-0.6	8497
0.6-0.7	1369
0.7-0.8	266
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	0.7951	NPC129897
Intermediate Similarity	0.7796	NPC318068
Intermediate Similarity	0.7764	NPC476995
Intermediate Similarity	0.7702	NPC476999
Intermediate Similarity	0.7692	NPC476997
Intermediate Similarity	0.766	NPC476996
Intermediate Similarity	0.766	NPC476998
Intermediate Similarity	0.7639	NPC473449
Intermediate Similarity	0.7633	NPC67401
Intermediate Similarity	0.7619	NPC174760
Intermediate Similarity	0.7619	NPC227824
Intermediate Similarity	0.7617	NPC476994
Intermediate Similarity	0.7564	NPC97746
Intermediate Similarity	0.7545	NPC164374
Intermediate Similarity	0.7545	NPC137929
Intermediate Similarity	0.7543	NPC54066
Intermediate Similarity	0.7543	NPC469439
Intermediate Similarity	0.751	NPC315634
Intermediate Similarity	0.751	NPC100734
Intermediate Similarity	0.751	NPC88923
Intermediate Similarity	0.75	NPC87413
Intermediate Similarity	0.75	NPC146418
Intermediate Similarity	0.749	NPC183537
Intermediate Similarity	0.749	NPC191489
Intermediate Similarity	0.749	NPC473105
Intermediate Similarity	0.749	NPC329631
Intermediate Similarity	0.7489	NPC169402
Intermediate Similarity	0.7467	NPC264176
Intermediate Similarity	0.7459	NPC15406
Intermediate Similarity	0.745	NPC284685
Intermediate Similarity	0.7448	NPC474192
Intermediate Similarity	0.7448	NPC475720
Intermediate Similarity	0.744	NPC472589
Intermediate Similarity	0.7436	NPC280799
Intermediate Similarity	0.7429	NPC208522
Intermediate Similarity	0.7427	NPC473187
Intermediate Similarity	0.7425	NPC298436
Intermediate Similarity	0.7419	NPC77878
Intermediate Similarity	0.7415	NPC21638
Intermediate Similarity	0.7403	NPC116238
Intermediate Similarity	0.7401	NPC193238
Intermediate Similarity	0.74	NPC478080
Intermediate Similarity	0.7397	NPC6786
Intermediate Similarity	0.7395	NPC274640
Intermediate Similarity	0.7393	NPC472099
Intermediate Similarity	0.7393	NPC150239
Intermediate Similarity	0.7391	NPC472098
Intermediate Similarity	0.7388	NPC291609
Intermediate Similarity	0.7386	NPC90875
Intermediate Similarity	0.7386	NPC39370
Intermediate Similarity	0.7382	NPC473041
Intermediate Similarity	0.738	NPC470020
Intermediate Similarity	0.7377	NPC210296
Intermediate Similarity	0.7377	NPC119134
Intermediate Similarity	0.7375	NPC233334
Intermediate Similarity	0.7375	NPC473186
Intermediate Similarity	0.7371	NPC148183
Intermediate Similarity	0.7371	NPC3207
Intermediate Similarity	0.7371	NPC152768
Intermediate Similarity	0.7368	NPC470931
Intermediate Similarity	0.7362	NPC198503
Intermediate Similarity	0.736	NPC472588
Intermediate Similarity	0.736	NPC329982
Intermediate Similarity	0.7358	NPC124313
Intermediate Similarity	0.7358	NPC78609
Intermediate Similarity	0.7357	NPC472286
Intermediate Similarity	0.7357	NPC472287
Intermediate Similarity	0.7347	NPC124300
Intermediate Similarity	0.7347	NPC207283
Intermediate Similarity	0.7347	NPC84164
Intermediate Similarity	0.7344	NPC255800
Intermediate Similarity	0.7344	NPC96584
Intermediate Similarity	0.7336	NPC477590
Intermediate Similarity	0.7336	NPC477586
Intermediate Similarity	0.7336	NPC477585
Intermediate Similarity	0.7336	NPC477588
Intermediate Similarity	0.7333	NPC132385
Intermediate Similarity	0.7325	NPC4687
Intermediate Similarity	0.7308	NPC247803
Intermediate Similarity	0.7308	NPC473822
Intermediate Similarity	0.7306	NPC475844
Intermediate Similarity	0.7306	NPC477066
Intermediate Similarity	0.7293	NPC39679
Intermediate Similarity	0.7283	NPC89549
Intermediate Similarity	0.7281	NPC472111
Intermediate Similarity	0.728	NPC473185
Intermediate Similarity	0.7276	NPC478081
Intermediate Similarity	0.7276	NPC473540
Intermediate Similarity	0.7265	NPC475816
Intermediate Similarity	0.7261	NPC474688
Intermediate Similarity	0.7261	NPC201508
Intermediate Similarity	0.7258	NPC310618
Intermediate Similarity	0.7257	NPC144452
Intermediate Similarity	0.7254	NPC477587
Intermediate Similarity	0.7254	NPC477589
Intermediate Similarity	0.7249	NPC53344
Intermediate Similarity	0.7247	NPC188400
Intermediate Similarity	0.7246	NPC128115
Intermediate Similarity	0.7244	NPC280714
Intermediate Similarity	0.7241	NPC471303
Intermediate Similarity	0.7238	NPC470018
Intermediate Similarity	0.7236	NPC99891
Intermediate Similarity	0.7236	NPC49672
Intermediate Similarity	0.7234	NPC96321
Intermediate Similarity	0.7234	NPC184408
Intermediate Similarity	0.7233	NPC478083
Intermediate Similarity	0.7231	NPC49547
Intermediate Similarity	0.7229	NPC269367
Intermediate Similarity	0.7229	NPC17437
Intermediate Similarity	0.7227	NPC230683
Intermediate Similarity	0.7222	NPC330009
Intermediate Similarity	0.722	NPC24019
Intermediate Similarity	0.7218	NPC81939
Intermediate Similarity	0.7215	NPC194040
Intermediate Similarity	0.7213	NPC108342
Intermediate Similarity	0.7209	NPC470042
Intermediate Similarity	0.7208	NPC140296
Intermediate Similarity	0.7208	NPC74575
Intermediate Similarity	0.7207	NPC141915
Intermediate Similarity	0.7207	NPC114335
Intermediate Similarity	0.7207	NPC280964
Intermediate Similarity	0.7206	NPC477067
Intermediate Similarity	0.7206	NPC478082
Intermediate Similarity	0.72	NPC472284
Intermediate Similarity	0.72	NPC102008
Intermediate Similarity	0.72	NPC270515
Intermediate Similarity	0.7193	NPC469440
Intermediate Similarity	0.7193	NPC317572
Intermediate Similarity	0.7192	NPC101312
Intermediate Similarity	0.7189	NPC475666
Intermediate Similarity	0.7186	NPC469589
Intermediate Similarity	0.7184	NPC189903
Intermediate Similarity	0.7184	NPC182907
Intermediate Similarity	0.7178	NPC194740
Intermediate Similarity	0.7176	NPC216369
Intermediate Similarity	0.7175	NPC279401
Intermediate Similarity	0.7175	NPC79293
Intermediate Similarity	0.7174	NPC321428
Intermediate Similarity	0.7174	NPC198160
Intermediate Similarity	0.7174	NPC249583
Intermediate Similarity	0.7173	NPC477533
Intermediate Similarity	0.7171	NPC165964
Intermediate Similarity	0.7167	NPC308137
Intermediate Similarity	0.7167	NPC310211
Intermediate Similarity	0.7162	NPC469390
Intermediate Similarity	0.716	NPC161801
Intermediate Similarity	0.7155	NPC51388
Intermediate Similarity	0.7155	NPC314633
Intermediate Similarity	0.7143	NPC302807
Intermediate Similarity	0.7137	NPC11017
Intermediate Similarity	0.7137	NPC478074
Intermediate Similarity	0.7131	NPC74360
Intermediate Similarity	0.713	NPC300156
Intermediate Similarity	0.7126	NPC475301
Intermediate Similarity	0.7126	NPC326930
Intermediate Similarity	0.7126	NPC472435
Intermediate Similarity	0.7125	NPC179287
Intermediate Similarity	0.7123	NPC62069
Intermediate Similarity	0.7121	NPC282346
Intermediate Similarity	0.712	NPC58209
Intermediate Similarity	0.7119	NPC475303
Intermediate Similarity	0.7119	NPC475596
Intermediate Similarity	0.7119	NPC475253
Intermediate Similarity	0.7119	NPC217176
Intermediate Similarity	0.7119	NPC474701
Intermediate Similarity	0.7113	NPC122463
Intermediate Similarity	0.7108	NPC160100
Intermediate Similarity	0.7106	NPC16066
Intermediate Similarity	0.7103	NPC203373
Intermediate Similarity	0.7101	NPC225279
Intermediate Similarity	0.7101	NPC132642
Intermediate Similarity	0.7098	NPC13603
Intermediate Similarity	0.7095	NPC473506
Intermediate Similarity	0.7095	NPC200888
Intermediate Similarity	0.7094	NPC116178
Intermediate Similarity	0.7093	NPC209981
Intermediate Similarity	0.7093	NPC328928
Intermediate Similarity	0.7092	NPC1608
Intermediate Similarity	0.709	NPC30456
Intermediate Similarity	0.7089	NPC46561
Intermediate Similarity	0.7089	NPC23614
Intermediate Similarity	0.7089	NPC100079
Intermediate Similarity	0.7087	NPC244543
Intermediate Similarity	0.7085	NPC166722
Intermediate Similarity	0.7083	NPC205372
Intermediate Similarity	0.7083	NPC322482
Intermediate Similarity	0.7082	NPC471304
Intermediate Similarity	0.7082	NPC314834
Intermediate Similarity	0.7078	NPC278525
Intermediate Similarity	0.7076	NPC469928
Intermediate Similarity	0.7075	NPC473188
Intermediate Similarity	0.7075	NPC137353
Intermediate Similarity	0.7074	NPC291535
Intermediate Similarity	0.7074	NPC475085
Intermediate Similarity	0.7074	NPC475112
Intermediate Similarity	0.7073	NPC470017
Intermediate Similarity	0.7071	NPC60621
Intermediate Similarity	0.7071	NPC477532
Intermediate Similarity	0.7069	NPC475910
Intermediate Similarity	0.7066	NPC475600

Drug Structure

NPD7417 OpenBabel08211712022D 36 41 0 0 0 0 0 0 0 0999 V2000 7.8189 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 -2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -2.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -2.1913 0.0000 C 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 -3.4563 -1.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -3.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -3.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014655
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.21
ALogP	-1.1589
MLogP	4.21
XLogP	8.43
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	60.69
RO5 Violation	1