NPASS drugs

Drug Information

Drug ID:	NPD7079
Drug Name:
Molecular Formula:	C28H35N5O2
Canonical SMILES:	OCCCC1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(c(=O)cc2)C1CC2CC1CC2
Standard InCHI:	InChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)
Standard InCHIKey:	PETCVZZPKYJZAU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7079

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	332
0.1-0.2	2722
0.2-0.3	15656
0.3-0.4	8151
0.4-0.5	1943
0.5-0.6	1773
0.6-0.7	311
0.7-0.8	2
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	0.7183	NPC54981
Intermediate Similarity	0.7042	NPC71238
Remote Similarity	0.6895	NPC471192
Remote Similarity	0.6818	NPC147983
Remote Similarity	0.6818	NPC177996
Remote Similarity	0.6789	NPC72956
Remote Similarity	0.6782	NPC16659
Remote Similarity	0.6758	NPC153980
Remote Similarity	0.6758	NPC6865
Remote Similarity	0.6754	NPC469975
Remote Similarity	0.6733	NPC265710
Remote Similarity	0.6684	NPC120070
Remote Similarity	0.6682	NPC471194
Remote Similarity	0.6682	NPC471193
Remote Similarity	0.6681	NPC476817
Remote Similarity	0.6635	NPC472289
Remote Similarity	0.6601	NPC473380
Remote Similarity	0.6601	NPC240088
Remote Similarity	0.6561	NPC320968
Remote Similarity	0.6538	NPC94752
Remote Similarity	0.6537	NPC69843
Remote Similarity	0.6531	NPC469762
Remote Similarity	0.6528	NPC300183
Remote Similarity	0.6522	NPC228835
Remote Similarity	0.6518	NPC470731
Remote Similarity	0.6514	NPC473376
Remote Similarity	0.6502	NPC282247
Remote Similarity	0.6502	NPC317054
Remote Similarity	0.6482	NPC469813
Remote Similarity	0.6482	NPC78375
Remote Similarity	0.6482	NPC476446
Remote Similarity	0.648	NPC469785
Remote Similarity	0.6476	NPC213629
Remote Similarity	0.6466	NPC116622
Remote Similarity	0.6465	NPC473640
Remote Similarity	0.6463	NPC130570
Remote Similarity	0.6456	NPC24864
Remote Similarity	0.6442	NPC467063
Remote Similarity	0.6439	NPC68354
Remote Similarity	0.6436	NPC164664
Remote Similarity	0.6435	NPC100321
Remote Similarity	0.6435	NPC19170
Remote Similarity	0.6429	NPC54744
Remote Similarity	0.6429	NPC17059
Remote Similarity	0.6426	NPC158055
Remote Similarity	0.6425	NPC233936
Remote Similarity	0.6422	NPC275305
Remote Similarity	0.6422	NPC37423
Remote Similarity	0.6419	NPC327095
Remote Similarity	0.6419	NPC312942
Remote Similarity	0.6418	NPC49954
Remote Similarity	0.6418	NPC474561
Remote Similarity	0.6418	NPC54988
Remote Similarity	0.6416	NPC238945
Remote Similarity	0.6411	NPC280290
Remote Similarity	0.64	NPC478182
Remote Similarity	0.64	NPC478184
Remote Similarity	0.6395	NPC477175
Remote Similarity	0.6395	NPC470730
Remote Similarity	0.6391	NPC40455
Remote Similarity	0.6391	NPC64216
Remote Similarity	0.639	NPC203754
Remote Similarity	0.639	NPC150048
Remote Similarity	0.6386	NPC63751
Remote Similarity	0.6381	NPC135601
Remote Similarity	0.6381	NPC17273
Remote Similarity	0.6381	NPC141612
Remote Similarity	0.6378	NPC471322
Remote Similarity	0.6376	NPC475506
Remote Similarity	0.6368	NPC475859
Remote Similarity	0.6368	NPC475969
Remote Similarity	0.6364	NPC21429
Remote Similarity	0.6359	NPC59269
Remote Similarity	0.6352	NPC297862
Remote Similarity	0.6347	NPC155143
Remote Similarity	0.634	NPC165743
Remote Similarity	0.6338	NPC473763
Remote Similarity	0.6338	NPC117244
Remote Similarity	0.6337	NPC160105
Remote Similarity	0.6335	NPC471191
Remote Similarity	0.6332	NPC293487
Remote Similarity	0.6329	NPC176199
Remote Similarity	0.6329	NPC215795
Remote Similarity	0.6329	NPC11126
Remote Similarity	0.6324	NPC105758
Remote Similarity	0.6324	NPC476686
Remote Similarity	0.6324	NPC476688
Remote Similarity	0.6318	NPC311276
Remote Similarity	0.6318	NPC40779
Remote Similarity	0.6309	NPC476491
Remote Similarity	0.6308	NPC473342
Remote Similarity	0.6308	NPC477167
Remote Similarity	0.6306	NPC54420
Remote Similarity	0.6305	NPC317430
Remote Similarity	0.6305	NPC201700
Remote Similarity	0.6303	NPC474707
Remote Similarity	0.63	NPC279918
Remote Similarity	0.63	NPC470732
Remote Similarity	0.6294	NPC469765
Remote Similarity	0.6294	NPC469763
Remote Similarity	0.6294	NPC259644
Remote Similarity	0.6294	NPC469760
Remote Similarity	0.6294	NPC469786
Remote Similarity	0.6294	NPC25008
Remote Similarity	0.6294	NPC73952
Remote Similarity	0.6293	NPC472123
Remote Similarity	0.6291	NPC95783
Remote Similarity	0.629	NPC101165
Remote Similarity	0.628	NPC326575
Remote Similarity	0.6278	NPC116555
Remote Similarity	0.6275	NPC194411
Remote Similarity	0.6271	NPC89987
Remote Similarity	0.6269	NPC282231
Remote Similarity	0.6268	NPC477891
Remote Similarity	0.6263	NPC211572
Remote Similarity	0.6263	NPC212376
Remote Similarity	0.6263	NPC80597
Remote Similarity	0.6263	NPC75540
Remote Similarity	0.6263	NPC70922
Remote Similarity	0.6256	NPC478183
Remote Similarity	0.6256	NPC49217
Remote Similarity	0.625	NPC162860
Remote Similarity	0.625	NPC471311
Remote Similarity	0.625	NPC248462
Remote Similarity	0.625	NPC471313
Remote Similarity	0.6244	NPC173028
Remote Similarity	0.6244	NPC117032
Remote Similarity	0.6244	NPC65215
Remote Similarity	0.6239	NPC107160
Remote Similarity	0.6239	NPC75634
Remote Similarity	0.6239	NPC265576
Remote Similarity	0.6239	NPC171317
Remote Similarity	0.6238	NPC472109
Remote Similarity	0.6238	NPC472110
Remote Similarity	0.6233	NPC216550
Remote Similarity	0.6233	NPC243850
Remote Similarity	0.6233	NPC477166
Remote Similarity	0.6233	NPC304187
Remote Similarity	0.6225	NPC278874
Remote Similarity	0.6214	NPC314603
Remote Similarity	0.6214	NPC208060
Remote Similarity	0.621	NPC293917
Remote Similarity	0.6209	NPC285923
Remote Similarity	0.6209	NPC165495
Remote Similarity	0.6207	NPC253987
Remote Similarity	0.6204	NPC474180
Remote Similarity	0.6204	NPC188821
Remote Similarity	0.6203	NPC324611
Remote Similarity	0.6201	NPC267811
Remote Similarity	0.6197	NPC204565
Remote Similarity	0.6197	NPC317030
Remote Similarity	0.6195	NPC32534
Remote Similarity	0.6188	NPC224632
Remote Similarity	0.6188	NPC478185
Remote Similarity	0.6186	NPC477176
Remote Similarity	0.6186	NPC470729
Remote Similarity	0.6184	NPC469938
Remote Similarity	0.6179	NPC99939
Remote Similarity	0.6179	NPC476341
Remote Similarity	0.6179	NPC15102
Remote Similarity	0.6179	NPC308931
Remote Similarity	0.6178	NPC223791
Remote Similarity	0.6178	NPC107077
Remote Similarity	0.6176	NPC98187
Remote Similarity	0.6175	NPC195239
Remote Similarity	0.6175	NPC157828
Remote Similarity	0.6175	NPC294693
Remote Similarity	0.6174	NPC281049
Remote Similarity	0.6174	NPC477714
Remote Similarity	0.6171	NPC98715
Remote Similarity	0.6167	NPC471603
Remote Similarity	0.6165	NPC201634
Remote Similarity	0.6164	NPC470499
Remote Similarity	0.6161	NPC472108
Remote Similarity	0.6161	NPC139291
Remote Similarity	0.6161	NPC163055
Remote Similarity	0.616	NPC474877
Remote Similarity	0.616	NPC477177
Remote Similarity	0.6158	NPC194640
Remote Similarity	0.6154	NPC86288
Remote Similarity	0.6147	NPC11445
Remote Similarity	0.6147	NPC250178
Remote Similarity	0.6144	NPC156003
Remote Similarity	0.6143	NPC314281
Remote Similarity	0.6143	NPC300688
Remote Similarity	0.6143	NPC40530
Remote Similarity	0.6142	NPC282531
Remote Similarity	0.6141	NPC146373
Remote Similarity	0.6141	NPC245244
Remote Similarity	0.6141	NPC166424
Remote Similarity	0.614	NPC475602
Remote Similarity	0.6137	NPC155444
Remote Similarity	0.6136	NPC192674
Remote Similarity	0.6132	NPC470003
Remote Similarity	0.613	NPC477715
Remote Similarity	0.613	NPC469727
Remote Similarity	0.6129	NPC474177
Remote Similarity	0.6126	NPC65408
Remote Similarity	0.6126	NPC328596
Remote Similarity	0.6126	NPC328318

Drug Structure

NPD7079 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 9.3431 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -2.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2123 -2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3430 -0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0533 -2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0532 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7635 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 -3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 0.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3430 -1.6401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2303 0.7102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4101 -0.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5304 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5303 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -2.4603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -2.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.2302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7635 -0.8199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3431 -4.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -3.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 -5.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 33 1 0 0 0 0 26 35 2 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004249
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5330258
ChEBI
CAS Number

Drug Properties

Molecular Weight	473.28
ALogP	-1.8543
MLogP	3.77
XLogP	4.534
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	81.59
RO5 Violation	0