NPASS drugs

Drug Information

Drug ID:	NPD7679
Drug Name:	Z160
Molecular Formula:	C32H32N2O
Canonical SMILES:	O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
Standard InCHIKey:	VCPMZDWBEWTGNW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7679

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	191
0.1-0.2	1106
0.2-0.3	5970
0.3-0.4	13957
0.4-0.5	7757
0.5-0.6	1681
0.6-0.7	199
0.7-0.8	28
0.8-0.85	1
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	0.8304	NPC473418
Intermediate Similarity	0.7917	NPC473573
Intermediate Similarity	0.7857	NPC79698
Intermediate Similarity	0.7557	NPC126458
Intermediate Similarity	0.75	NPC473962
Intermediate Similarity	0.7398	NPC246904
Intermediate Similarity	0.7387	NPC470926
Intermediate Similarity	0.7273	NPC473322
Intermediate Similarity	0.7266	NPC314192
Intermediate Similarity	0.7227	NPC167336
Intermediate Similarity	0.7165	NPC220698
Intermediate Similarity	0.7165	NPC470546
Intermediate Similarity	0.7164	NPC255447
Intermediate Similarity	0.7143	NPC111428
Intermediate Similarity	0.7119	NPC239854
Intermediate Similarity	0.7103	NPC66936
Intermediate Similarity	0.7087	NPC470545
Intermediate Similarity	0.7083	NPC474695
Intermediate Similarity	0.7068	NPC239990
Intermediate Similarity	0.7068	NPC152850
Intermediate Similarity	0.7068	NPC105114
Intermediate Similarity	0.7068	NPC89923
Intermediate Similarity	0.7068	NPC71933
Intermediate Similarity	0.7043	NPC329430
Intermediate Similarity	0.7043	NPC256452
Intermediate Similarity	0.7027	NPC305602
Intermediate Similarity	0.7027	NPC17497
Intermediate Similarity	0.7025	NPC45033
Intermediate Similarity	0.7008	NPC470544
Remote Similarity	0.6992	NPC136453
Remote Similarity	0.6923	NPC200964
Remote Similarity	0.6912	NPC157311
Remote Similarity	0.687	NPC71684
Remote Similarity	0.6861	NPC8761
Remote Similarity	0.6861	NPC44805
Remote Similarity	0.6859	NPC242269
Remote Similarity	0.685	NPC33742
Remote Similarity	0.6842	NPC222466
Remote Similarity	0.6838	NPC200589
Remote Similarity	0.6794	NPC27833
Remote Similarity	0.6791	NPC101719
Remote Similarity	0.6772	NPC35850
Remote Similarity	0.6772	NPC276949
Remote Similarity	0.6755	NPC222029
Remote Similarity	0.6755	NPC104345
Remote Similarity	0.675	NPC474582
Remote Similarity	0.6748	NPC473498
Remote Similarity	0.6744	NPC14672
Remote Similarity	0.6744	NPC315276
Remote Similarity	0.6744	NPC239357
Remote Similarity	0.6744	NPC285926
Remote Similarity	0.6739	NPC257390
Remote Similarity	0.6694	NPC55529
Remote Similarity	0.6667	NPC475248
Remote Similarity	0.6667	NPC71140
Remote Similarity	0.6667	NPC302169
Remote Similarity	0.6667	NPC104070
Remote Similarity	0.6667	NPC471123
Remote Similarity	0.6667	NPC63047
Remote Similarity	0.662	NPC316906
Remote Similarity	0.6601	NPC276085
Remote Similarity	0.6581	NPC473661
Remote Similarity	0.6557	NPC291610
Remote Similarity	0.6554	NPC254798
Remote Similarity	0.6532	NPC476198
Remote Similarity	0.6525	NPC474473
Remote Similarity	0.6518	NPC119677
Remote Similarity	0.6503	NPC132636
Remote Similarity	0.65	NPC472258
Remote Similarity	0.6493	NPC475915
Remote Similarity	0.6483	NPC22082
Remote Similarity	0.6483	NPC186284
Remote Similarity	0.6483	NPC161069
Remote Similarity	0.6471	NPC22746
Remote Similarity	0.6466	NPC226143
Remote Similarity	0.646	NPC169016
Remote Similarity	0.6458	NPC469560
Remote Similarity	0.6454	NPC313663
Remote Similarity	0.6452	NPC73644
Remote Similarity	0.6446	NPC322598
Remote Similarity	0.6419	NPC313850
Remote Similarity	0.6397	NPC6975
Remote Similarity	0.6397	NPC474082
Remote Similarity	0.6397	NPC175726
Remote Similarity	0.6358	NPC233702
Remote Similarity	0.6348	NPC258046
Remote Similarity	0.6341	NPC286994
Remote Similarity	0.6339	NPC231986
Remote Similarity	0.633	NPC271642
Remote Similarity	0.6328	NPC158854
Remote Similarity	0.632	NPC275467
Remote Similarity	0.6312	NPC120251
Remote Similarity	0.6309	NPC138775
Remote Similarity	0.6306	NPC469741
Remote Similarity	0.6301	NPC130251
Remote Similarity	0.6284	NPC209509
Remote Similarity	0.6273	NPC9796
Remote Similarity	0.6268	NPC53044
Remote Similarity	0.625	NPC257490
Remote Similarity	0.625	NPC76785
Remote Similarity	0.625	NPC474811
Remote Similarity	0.625	NPC202521
Remote Similarity	0.625	NPC293377
Remote Similarity	0.625	NPC476102
Remote Similarity	0.625	NPC260045
Remote Similarity	0.625	NPC322040
Remote Similarity	0.625	NPC9687
Remote Similarity	0.625	NPC151706
Remote Similarity	0.625	NPC49577
Remote Similarity	0.625	NPC475598
Remote Similarity	0.625	NPC90194
Remote Similarity	0.625	NPC118099
Remote Similarity	0.625	NPC474855
Remote Similarity	0.625	NPC79465
Remote Similarity	0.625	NPC474787
Remote Similarity	0.625	NPC273907
Remote Similarity	0.625	NPC475318
Remote Similarity	0.6242	NPC262077
Remote Similarity	0.624	NPC471317
Remote Similarity	0.6239	NPC98976
Remote Similarity	0.6233	NPC239762
Remote Similarity	0.6233	NPC163392
Remote Similarity	0.6232	NPC285394
Remote Similarity	0.6228	NPC474088
Remote Similarity	0.6214	NPC199738
Remote Similarity	0.6214	NPC210950
Remote Similarity	0.6214	NPC319766
Remote Similarity	0.6207	NPC127741
Remote Similarity	0.6204	NPC84281
Remote Similarity	0.6204	NPC291027
Remote Similarity	0.6204	NPC169485
Remote Similarity	0.6204	NPC317474
Remote Similarity	0.6204	NPC213126
Remote Similarity	0.6203	NPC194881
Remote Similarity	0.62	NPC16188
Remote Similarity	0.6197	NPC130309
Remote Similarity	0.619	NPC269398
Remote Similarity	0.619	NPC263493
Remote Similarity	0.6188	NPC328649
Remote Similarity	0.6184	NPC109787
Remote Similarity	0.6181	NPC266425
Remote Similarity	0.6181	NPC162417
Remote Similarity	0.6181	NPC316104
Remote Similarity	0.6178	NPC473003
Remote Similarity	0.6176	NPC258531
Remote Similarity	0.6176	NPC112373
Remote Similarity	0.6176	NPC476990
Remote Similarity	0.6176	NPC161956
Remote Similarity	0.617	NPC469666
Remote Similarity	0.6164	NPC178662
Remote Similarity	0.6164	NPC92784
Remote Similarity	0.6164	NPC470884
Remote Similarity	0.6164	NPC98424
Remote Similarity	0.6164	NPC476133
Remote Similarity	0.6161	NPC272260
Remote Similarity	0.6159	NPC105717
Remote Similarity	0.6159	NPC46427
Remote Similarity	0.6154	NPC319579
Remote Similarity	0.6149	NPC470301
Remote Similarity	0.6149	NPC139326
Remote Similarity	0.6149	NPC471651
Remote Similarity	0.6143	NPC119326
Remote Similarity	0.6139	NPC225319
Remote Similarity	0.6138	NPC473360
Remote Similarity	0.6129	NPC478076
Remote Similarity	0.6127	NPC300315
Remote Similarity	0.6127	NPC9856
Remote Similarity	0.6122	NPC268841
Remote Similarity	0.6122	NPC46098
Remote Similarity	0.6122	NPC307357
Remote Similarity	0.6116	NPC474974
Remote Similarity	0.6115	NPC113946
Remote Similarity	0.6107	NPC476978
Remote Similarity	0.6107	NPC475128
Remote Similarity	0.6105	NPC276430
Remote Similarity	0.6104	NPC122590
Remote Similarity	0.6103	NPC177684
Remote Similarity	0.6103	NPC291962
Remote Similarity	0.6101	NPC289776
Remote Similarity	0.6101	NPC191863
Remote Similarity	0.6101	NPC133470
Remote Similarity	0.6087	NPC252878
Remote Similarity	0.6087	NPC268534
Remote Similarity	0.6077	NPC65855
Remote Similarity	0.6077	NPC292758
Remote Similarity	0.6069	NPC248283
Remote Similarity	0.6067	NPC5620
Remote Similarity	0.6066	NPC108339
Remote Similarity	0.6065	NPC117032
Remote Similarity	0.6065	NPC473002
Remote Similarity	0.6061	NPC475427
Remote Similarity	0.6058	NPC316582
Remote Similarity	0.6056	NPC213969
Remote Similarity	0.6056	NPC165726
Remote Similarity	0.6051	NPC29285
Remote Similarity	0.605	NPC298115
Remote Similarity	0.6042	NPC32858
Remote Similarity	0.6042	NPC325479
Remote Similarity	0.6042	NPC194857
Remote Similarity	0.6042	NPC246913

Drug Structure

NPD7679 OpenBabel08211712032D 35 39 0 0 0 0 0 0 0 0999 V2000 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 -1.7321 -2.0000 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 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 1.7321 1.0000 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 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 34 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	460.25
ALogP	-0.7217
MLogP	4.65
XLogP	12.492
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	23.55
RO5 Violation	1