NPASS drugs

Drug Information

Drug ID:	NPD7506
Drug Name:	U-78517F
Molecular Formula:	C30H44N6O2
Canonical SMILES:	Cc1c(C)c2OC(C)(CCc2c(c1O)C)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1
Standard InCHI:	InChI=1S/C30H44N6O2/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36/h19,37H,5-18,20H2,1-4H3
Standard InCHIKey:	KPZQRBACZSLMPH-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7506

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	452
0.1-0.2	1991
0.2-0.3	10046
0.3-0.4	3729
0.4-0.5	12067
0.5-0.6	2449
0.6-0.7	156
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	0.6867	NPC160666
Remote Similarity	0.6721	NPC472031
Remote Similarity	0.6721	NPC472067
Remote Similarity	0.6721	NPC472066
Remote Similarity	0.6637	NPC242923
Remote Similarity	0.6636	NPC280638
Remote Similarity	0.6624	NPC2497
Remote Similarity	0.6578	NPC470931
Remote Similarity	0.6571	NPC472068
Remote Similarity	0.6549	NPC469589
Remote Similarity	0.6547	NPC469440
Remote Similarity	0.6544	NPC114335
Remote Similarity	0.6544	NPC280964
Remote Similarity	0.6544	NPC141915
Remote Similarity	0.6538	NPC130570
Remote Similarity	0.6516	NPC477795
Remote Similarity	0.6516	NPC477796
Remote Similarity	0.6516	NPC477805
Remote Similarity	0.6516	NPC477806
Remote Similarity	0.6489	NPC472111
Remote Similarity	0.6483	NPC132631
Remote Similarity	0.6483	NPC103687
Remote Similarity	0.6438	NPC308906
Remote Similarity	0.6438	NPC250178
Remote Similarity	0.6435	NPC254762
Remote Similarity	0.6429	NPC476994
Remote Similarity	0.6429	NPC476997
Remote Similarity	0.642	NPC30540
Remote Similarity	0.6406	NPC230805
Remote Similarity	0.6402	NPC476996
Remote Similarity	0.6402	NPC476998
Remote Similarity	0.6372	NPC164374
Remote Similarity	0.6372	NPC137929
Remote Similarity	0.6364	NPC469592
Remote Similarity	0.6364	NPC471080
Remote Similarity	0.6356	NPC280272
Remote Similarity	0.6355	NPC477891
Remote Similarity	0.6355	NPC144114
Remote Similarity	0.6347	NPC469390
Remote Similarity	0.6339	NPC11017
Remote Similarity	0.6333	NPC476688
Remote Similarity	0.6333	NPC476686
Remote Similarity	0.6333	NPC105758
Remote Similarity	0.633	NPC472289
Remote Similarity	0.6325	NPC469594
Remote Similarity	0.6316	NPC278874
Remote Similarity	0.6313	NPC61350
Remote Similarity	0.6303	NPC208060
Remote Similarity	0.63	NPC329708
Remote Similarity	0.63	NPC165349
Remote Similarity	0.63	NPC274291
Remote Similarity	0.63	NPC47059
Remote Similarity	0.63	NPC264166
Remote Similarity	0.63	NPC118832
Remote Similarity	0.6295	NPC56271
Remote Similarity	0.6293	NPC478074
Remote Similarity	0.6292	NPC237978
Remote Similarity	0.629	NPC289786
Remote Similarity	0.6287	NPC46970
Remote Similarity	0.6271	NPC132642
Remote Similarity	0.6266	NPC115595
Remote Similarity	0.6266	NPC209174
Remote Similarity	0.6256	NPC475774
Remote Similarity	0.6256	NPC85482
Remote Similarity	0.625	NPC473185
Remote Similarity	0.625	NPC473180
Remote Similarity	0.625	NPC187145
Remote Similarity	0.6245	NPC476995
Remote Similarity	0.624	NPC477531
Remote Similarity	0.6239	NPC183407
Remote Similarity	0.6234	NPC35761
Remote Similarity	0.6233	NPC473053
Remote Similarity	0.6229	NPC136924
Remote Similarity	0.6224	NPC252251
Remote Similarity	0.622	NPC471178
Remote Similarity	0.6205	NPC224928
Remote Similarity	0.6202	NPC224632
Remote Similarity	0.6202	NPC471177
Remote Similarity	0.6202	NPC59779
Remote Similarity	0.6202	NPC124542
Remote Similarity	0.6189	NPC255800
Remote Similarity	0.6189	NPC96584
Remote Similarity	0.618	NPC112206
Remote Similarity	0.618	NPC202605
Remote Similarity	0.618	NPC48353
Remote Similarity	0.6176	NPC477532
Remote Similarity	0.6173	NPC475253
Remote Similarity	0.6167	NPC471615
Remote Similarity	0.616	NPC473179
Remote Similarity	0.6154	NPC11408
Remote Similarity	0.615	NPC471294
Remote Similarity	0.6148	NPC150447
Remote Similarity	0.6145	NPC171393
Remote Similarity	0.6145	NPC295452
Remote Similarity	0.6144	NPC12100
Remote Similarity	0.6141	NPC202503
Remote Similarity	0.614	NPC291535
Remote Similarity	0.614	NPC475112
Remote Similarity	0.614	NPC475085
Remote Similarity	0.6136	NPC66083
Remote Similarity	0.6132	NPC164664
Remote Similarity	0.6129	NPC471614
Remote Similarity	0.6123	NPC329793
Remote Similarity	0.6123	NPC249040
Remote Similarity	0.6121	NPC476116
Remote Similarity	0.6116	NPC470126
Remote Similarity	0.6116	NPC6215
Remote Similarity	0.6111	NPC472098
Remote Similarity	0.6111	NPC94157
Remote Similarity	0.6107	NPC201508
Remote Similarity	0.6107	NPC476999
Remote Similarity	0.6104	NPC217554
Remote Similarity	0.6098	NPC473184
Remote Similarity	0.6096	NPC267423
Remote Similarity	0.6094	NPC290689
Remote Similarity	0.6093	NPC288943
Remote Similarity	0.6091	NPC253580
Remote Similarity	0.6083	NPC162748
Remote Similarity	0.608	NPC39092
Remote Similarity	0.6078	NPC475910
Remote Similarity	0.6074	NPC200888
Remote Similarity	0.6073	NPC295228
Remote Similarity	0.6067	NPC477533
Remote Similarity	0.6065	NPC283152
Remote Similarity	0.6062	NPC208751
Remote Similarity	0.6061	NPC304183
Remote Similarity	0.6061	NPC476106
Remote Similarity	0.6061	NPC474145
Remote Similarity	0.6061	NPC475841
Remote Similarity	0.6057	NPC329631
Remote Similarity	0.6052	NPC209769
Remote Similarity	0.605	NPC467439
Remote Similarity	0.6048	NPC473183
Remote Similarity	0.6047	NPC471891
Remote Similarity	0.6043	NPC223427
Remote Similarity	0.6043	NPC471603
Remote Similarity	0.6042	NPC17305
Remote Similarity	0.6041	NPC476451
Remote Similarity	0.6039	NPC133609
Remote Similarity	0.6032	NPC284141
Remote Similarity	0.6026	NPC199667
Remote Similarity	0.6025	NPC314954
Remote Similarity	0.6024	NPC131486
Remote Similarity	0.6017	NPC36229
Remote Similarity	0.6017	NPC476581
Remote Similarity	0.6017	NPC16452
Remote Similarity	0.6016	NPC189079
Remote Similarity	0.6016	NPC478082
Remote Similarity	0.6016	NPC477067
Remote Similarity	0.6009	NPC287437
Remote Similarity	0.6009	NPC476582
Remote Similarity	0.6009	NPC476578
Remote Similarity	0.6009	NPC18487
Remote Similarity	0.6009	NPC4071
Remote Similarity	0.6	NPC51854
Remote Similarity	0.6	NPC128115
Remote Similarity	0.5992	NPC473182
Remote Similarity	0.5984	NPC257851
Remote Similarity	0.5983	NPC201697
Remote Similarity	0.5983	NPC473181
Remote Similarity	0.5976	NPC21461
Remote Similarity	0.5976	NPC477066
Remote Similarity	0.5976	NPC81175
Remote Similarity	0.5975	NPC296482
Remote Similarity	0.5975	NPC251160
Remote Similarity	0.5975	NPC171409
Remote Similarity	0.5975	NPC53069
Remote Similarity	0.5975	NPC202768
Remote Similarity	0.5975	NPC96405
Remote Similarity	0.5973	NPC42591
Remote Similarity	0.5972	NPC22014
Remote Similarity	0.5972	NPC230942
Remote Similarity	0.5972	NPC315498
Remote Similarity	0.5967	NPC473449
Remote Similarity	0.5966	NPC193777
Remote Similarity	0.5966	NPC135549
Remote Similarity	0.5966	NPC313189
Remote Similarity	0.5963	NPC232340
Remote Similarity	0.5961	NPC9729
Remote Similarity	0.596	NPC474183
Remote Similarity	0.5955	NPC133306
Remote Similarity	0.5952	NPC478081
Remote Similarity	0.5951	NPC469554
Remote Similarity	0.5951	NPC101543
Remote Similarity	0.595	NPC122463
Remote Similarity	0.5949	NPC151781
Remote Similarity	0.5949	NPC74562
Remote Similarity	0.5949	NPC316181
Remote Similarity	0.5943	NPC97367
Remote Similarity	0.5941	NPC476041
Remote Similarity	0.5941	NPC304926
Remote Similarity	0.594	NPC477111
Remote Similarity	0.5939	NPC128823
Remote Similarity	0.5938	NPC106833
Remote Similarity	0.5938	NPC469497
Remote Similarity	0.5936	NPC477861
Remote Similarity	0.5934	NPC472099
Remote Similarity	0.5934	NPC469439
Remote Similarity	0.5932	NPC208284
Remote Similarity	0.5929	NPC75179

Drug Structure

NPD7506 OpenBabel08211712022D 39 44 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 6.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 6.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 2.8301 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 5.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 4.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -2.5981 0.5000 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 3.0000 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4641 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0000 4.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 5.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 30 1 0 0 0 0 11 34 1 0 0 0 0 12 34 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 30 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 26 35 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 36 1 0 0 0 0 30 38 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013704
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.35
ALogP	0.7894
MLogP	3.88
XLogP	3.58
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	68.2
RO5 Violation	0