NPASS drugs

Drug Information

Drug ID:	NPD6887
Drug Name:
Molecular Formula:	C27H37N5O2
Canonical SMILES:	CCN(CCCCC1CCN(CC1)CC(=O)N1c2ccccc2C(=Nc2c1nccc2)O)CC
Standard InCHI:	InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
Standard InCHIKey:	BCUGCHZRMKTPMU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6887

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	328
0.1-0.2	2782
0.2-0.3	10355
0.3-0.4	12479
0.4-0.5	2282
0.5-0.6	1843
0.6-0.7	801
0.7-0.8	20
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	0.7211	NPC150048
Intermediate Similarity	0.7211	NPC203754
Intermediate Similarity	0.7204	NPC471178
Intermediate Similarity	0.7194	NPC472289
Intermediate Similarity	0.7189	NPC59779
Intermediate Similarity	0.7189	NPC471177
Intermediate Similarity	0.7189	NPC124542
Intermediate Similarity	0.7181	NPC164664
Intermediate Similarity	0.7164	NPC212213
Intermediate Similarity	0.7143	NPC476686
Intermediate Similarity	0.7143	NPC105758
Intermediate Similarity	0.7143	NPC476688
Intermediate Similarity	0.711	NPC116622
Intermediate Similarity	0.7109	NPC147983
Intermediate Similarity	0.7109	NPC177996
Intermediate Similarity	0.7068	NPC469938
Intermediate Similarity	0.7049	NPC471132
Intermediate Similarity	0.7037	NPC278874
Intermediate Similarity	0.7005	NPC94752
Intermediate Similarity	0.7	NPC242923
Remote Similarity	0.6995	NPC239954
Remote Similarity	0.6965	NPC198673
Remote Similarity	0.6952	NPC25899
Remote Similarity	0.695	NPC117244
Remote Similarity	0.695	NPC473763
Remote Similarity	0.6932	NPC29702
Remote Similarity	0.6931	NPC471130
Remote Similarity	0.6927	NPC208060
Remote Similarity	0.6923	NPC16659
Remote Similarity	0.6923	NPC24864
Remote Similarity	0.6919	NPC54981
Remote Similarity	0.6915	NPC88970
Remote Similarity	0.6915	NPC224632
Remote Similarity	0.6912	NPC474916
Remote Similarity	0.6912	NPC168911
Remote Similarity	0.6908	NPC200836
Remote Similarity	0.6908	NPC53144
Remote Similarity	0.6895	NPC98187
Remote Similarity	0.6891	NPC317054
Remote Similarity	0.6888	NPC477891
Remote Similarity	0.6887	NPC471603
Remote Similarity	0.6885	NPC288445
Remote Similarity	0.6878	NPC478182
Remote Similarity	0.6872	NPC265710
Remote Similarity	0.686	NPC211813
Remote Similarity	0.686	NPC471311
Remote Similarity	0.686	NPC471313
Remote Similarity	0.686	NPC212125
Remote Similarity	0.6854	NPC282247
Remote Similarity	0.6853	NPC48938
Remote Similarity	0.6825	NPC48192
Remote Similarity	0.6802	NPC69843
Remote Similarity	0.6802	NPC144114
Remote Similarity	0.6794	NPC473376
Remote Similarity	0.6789	NPC474896
Remote Similarity	0.6789	NPC97367
Remote Similarity	0.6786	NPC248462
Remote Similarity	0.6779	NPC57398
Remote Similarity	0.6777	NPC71238
Remote Similarity	0.6776	NPC254798
Remote Similarity	0.6772	NPC131718
Remote Similarity	0.6766	NPC213629
Remote Similarity	0.6758	NPC471323
Remote Similarity	0.6758	NPC31097
Remote Similarity	0.6757	NPC40070
Remote Similarity	0.6755	NPC129721
Remote Similarity	0.6748	NPC265576
Remote Similarity	0.6743	NPC272174
Remote Similarity	0.6742	NPC2497
Remote Similarity	0.6742	NPC328029
Remote Similarity	0.6735	NPC326575
Remote Similarity	0.6735	NPC473380
Remote Similarity	0.6735	NPC240088
Remote Similarity	0.6726	NPC470730
Remote Similarity	0.6726	NPC477175
Remote Similarity	0.672	NPC293487
Remote Similarity	0.6719	NPC56233
Remote Similarity	0.6719	NPC41717
Remote Similarity	0.6715	NPC313421
Remote Similarity	0.6714	NPC85273
Remote Similarity	0.6702	NPC476118
Remote Similarity	0.6702	NPC162268
Remote Similarity	0.6702	NPC473057
Remote Similarity	0.6699	NPC328318
Remote Similarity	0.6699	NPC328596
Remote Similarity	0.6696	NPC475969
Remote Similarity	0.6696	NPC475859
Remote Similarity	0.6667	NPC324149
Remote Similarity	0.6667	NPC306397
Remote Similarity	0.6667	NPC165743
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6652	NPC171393
Remote Similarity	0.6652	NPC470729
Remote Similarity	0.6652	NPC477176
Remote Similarity	0.6652	NPC130570
Remote Similarity	0.6652	NPC64216
Remote Similarity	0.6652	NPC295452
Remote Similarity	0.6651	NPC243850
Remote Similarity	0.665	NPC228835
Remote Similarity	0.6636	NPC470731
Remote Similarity	0.6634	NPC254762
Remote Similarity	0.6632	NPC478183
Remote Similarity	0.6632	NPC49217
Remote Similarity	0.6622	NPC474877
Remote Similarity	0.6621	NPC315804
Remote Similarity	0.6621	NPC308906
Remote Similarity	0.6621	NPC313804
Remote Similarity	0.6619	NPC182507
Remote Similarity	0.6615	NPC478184
Remote Similarity	0.6615	NPC158129
Remote Similarity	0.6615	NPC102423
Remote Similarity	0.661	NPC471322
Remote Similarity	0.661	NPC256893
Remote Similarity	0.6605	NPC320968
Remote Similarity	0.6604	NPC317373
Remote Similarity	0.6604	NPC475288
Remote Similarity	0.66	NPC243058
Remote Similarity	0.6596	NPC73952
Remote Similarity	0.6596	NPC469786
Remote Similarity	0.6596	NPC469765
Remote Similarity	0.6596	NPC259644
Remote Similarity	0.6596	NPC25008
Remote Similarity	0.6596	NPC469760
Remote Similarity	0.6596	NPC469763
Remote Similarity	0.6587	NPC171317
Remote Similarity	0.6587	NPC473640
Remote Similarity	0.6583	NPC15840
Remote Similarity	0.6582	NPC313791
Remote Similarity	0.658	NPC477975
Remote Similarity	0.6579	NPC212742
Remote Similarity	0.6571	NPC165370
Remote Similarity	0.6567	NPC207851
Remote Similarity	0.6567	NPC284678
Remote Similarity	0.6567	NPC203635
Remote Similarity	0.6567	NPC285923
Remote Similarity	0.6566	NPC64436
Remote Similarity	0.6564	NPC473764
Remote Similarity	0.6564	NPC32534
Remote Similarity	0.6564	NPC314940
Remote Similarity	0.6564	NPC91895
Remote Similarity	0.6562	NPC107160
Remote Similarity	0.6562	NPC470203
Remote Similarity	0.6562	NPC186351
Remote Similarity	0.6562	NPC478185
Remote Similarity	0.6561	NPC211572
Remote Similarity	0.6561	NPC80597
Remote Similarity	0.6561	NPC70922
Remote Similarity	0.6561	NPC120070
Remote Similarity	0.6561	NPC212376
Remote Similarity	0.6561	NPC75540
Remote Similarity	0.656	NPC470732
Remote Similarity	0.6559	NPC470111
Remote Similarity	0.6557	NPC214827
Remote Similarity	0.6557	NPC47059
Remote Similarity	0.6557	NPC165349
Remote Similarity	0.6557	NPC264166
Remote Similarity	0.6557	NPC274291
Remote Similarity	0.6557	NPC327592
Remote Similarity	0.6557	NPC118832
Remote Similarity	0.6557	NPC475070
Remote Similarity	0.6557	NPC314930
Remote Similarity	0.6557	NPC329708
Remote Similarity	0.6555	NPC293917
Remote Similarity	0.6554	NPC476689
Remote Similarity	0.6554	NPC476685
Remote Similarity	0.6554	NPC476687
Remote Similarity	0.6549	NPC477177
Remote Similarity	0.6546	NPC108469
Remote Similarity	0.6546	NPC160105
Remote Similarity	0.6544	NPC54744
Remote Similarity	0.6542	NPC287208
Remote Similarity	0.6538	NPC472541
Remote Similarity	0.6538	NPC472542
Remote Similarity	0.6532	NPC253987
Remote Similarity	0.653	NPC476041
Remote Similarity	0.653	NPC304926
Remote Similarity	0.6528	NPC311276
Remote Similarity	0.652	NPC89987
Remote Similarity	0.6519	NPC314102
Remote Similarity	0.6519	NPC471312
Remote Similarity	0.6519	NPC251722
Remote Similarity	0.6517	NPC324611
Remote Similarity	0.6515	NPC472122
Remote Similarity	0.6515	NPC24594
Remote Similarity	0.6513	NPC317430
Remote Similarity	0.6512	NPC174672
Remote Similarity	0.6512	NPC174758
Remote Similarity	0.651	NPC470204
Remote Similarity	0.6502	NPC40455
Remote Similarity	0.6502	NPC90415
Remote Similarity	0.6502	NPC478077
Remote Similarity	0.6498	NPC153980
Remote Similarity	0.6498	NPC471193
Remote Similarity	0.6498	NPC6865
Remote Similarity	0.6498	NPC471194
Remote Similarity	0.6497	NPC477976
Remote Similarity	0.6497	NPC314603
Remote Similarity	0.6495	NPC166492
Remote Similarity	0.6495	NPC473362

Drug Structure

NPD6887 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 11.6734 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -4.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6734 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -2.1623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.2006 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 10.8074 -2.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -2.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 28 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 31 1 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 25 33 2 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013326
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	129989
ChEBI
CAS Number

Drug Properties

Molecular Weight	463.29
ALogP	-1.3541
MLogP	3.66
XLogP	5.228
HDA	7
HBD	1
Rotatable Bonds	13
TPSA	72.27
RO5 Violation	1