NPASS drugs

Drug Information

Drug ID:	NPD6830
Drug Name:
Molecular Formula:	C27H32NO
Canonical SMILES:	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N+](C)(C)C)/c1ccccc1
Standard InCHI:	InChI=1S/C27H32NO/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4/h6-19H,5,20-21H2,1-4H3/q+1/b27-26-
Standard InCHIKey:	BRNGYAFDUAROCE-RQZHXJHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6830

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	141
0.1-0.2	1125
0.2-0.3	3329
0.3-0.4	9850
0.4-0.5	3128
0.5-0.6	7949
0.6-0.7	4948
0.7-0.8	411
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9402	NPC255253
Intermediate Similarity	0.8214	NPC316797
Intermediate Similarity	0.8198	NPC313918
Intermediate Similarity	0.8174	NPC326801
Intermediate Similarity	0.816	NPC328267
Intermediate Similarity	0.813	NPC263835
Intermediate Similarity	0.8088	NPC247298
Intermediate Similarity	0.8049	NPC256369
Intermediate Similarity	0.8	NPC26524
Intermediate Similarity	0.7984	NPC321133
Intermediate Similarity	0.7971	NPC245974
Intermediate Similarity	0.7965	NPC471576
Intermediate Similarity	0.7931	NPC470393
Intermediate Similarity	0.7926	NPC83289
Intermediate Similarity	0.7926	NPC212850
Intermediate Similarity	0.7926	NPC189724
Intermediate Similarity	0.7874	NPC211218
Intermediate Similarity	0.7863	NPC113457
Intermediate Similarity	0.7845	NPC38079
Intermediate Similarity	0.7845	NPC108875
Intermediate Similarity	0.7826	NPC300166
Intermediate Similarity	0.7815	NPC474272
Intermediate Similarity	0.7778	NPC473855
Intermediate Similarity	0.776	NPC172253
Intermediate Similarity	0.776	NPC59561
Intermediate Similarity	0.776	NPC43275
Intermediate Similarity	0.7759	NPC192596
Intermediate Similarity	0.7752	NPC320242
Intermediate Similarity	0.775	NPC95977
Intermediate Similarity	0.7748	NPC321956
Intermediate Similarity	0.7724	NPC303370
Intermediate Similarity	0.7719	NPC470161
Intermediate Similarity	0.7686	NPC166837
Intermediate Similarity	0.7674	NPC62101
Intermediate Similarity	0.7674	NPC95733
Intermediate Similarity	0.7672	NPC51633
Intermediate Similarity	0.7669	NPC274732
Intermediate Similarity	0.7669	NPC471953
Intermediate Similarity	0.7658	NPC71853
Intermediate Similarity	0.7627	NPC475269
Intermediate Similarity	0.7627	NPC42383
Intermediate Similarity	0.7615	NPC29477
Intermediate Similarity	0.7611	NPC471581
Intermediate Similarity	0.7603	NPC475852
Intermediate Similarity	0.76	NPC25648
Intermediate Similarity	0.7583	NPC75440
Intermediate Similarity	0.7583	NPC97811
Intermediate Similarity	0.7583	NPC201959
Intermediate Similarity	0.7576	NPC283079
Intermediate Similarity	0.7568	NPC259134
Intermediate Similarity	0.7568	NPC177844
Intermediate Similarity	0.7568	NPC8002
Intermediate Similarity	0.7568	NPC99886
Intermediate Similarity	0.7565	NPC95755
Intermediate Similarity	0.7542	NPC241224
Intermediate Similarity	0.7537	NPC118419
Intermediate Similarity	0.752	NPC81067
Intermediate Similarity	0.752	NPC9341
Intermediate Similarity	0.7519	NPC36016
Intermediate Similarity	0.7519	NPC100099
Intermediate Similarity	0.75	NPC100870
Intermediate Similarity	0.75	NPC157473
Intermediate Similarity	0.75	NPC151530
Intermediate Similarity	0.7481	NPC141739
Intermediate Similarity	0.7481	NPC136112
Intermediate Similarity	0.7481	NPC325568
Intermediate Similarity	0.748	NPC163036
Intermediate Similarity	0.7462	NPC38761
Intermediate Similarity	0.7462	NPC76465
Intermediate Similarity	0.746	NPC323948
Intermediate Similarity	0.7442	NPC54972
Intermediate Similarity	0.744	NPC47194
Intermediate Similarity	0.7438	NPC146530
Intermediate Similarity	0.7424	NPC17837
Intermediate Similarity	0.7424	NPC304630
Intermediate Similarity	0.7424	NPC218323
Intermediate Similarity	0.7422	NPC103916
Intermediate Similarity	0.7419	NPC141003
Intermediate Similarity	0.7419	NPC165106
Intermediate Similarity	0.7419	NPC35344
Intermediate Similarity	0.7417	NPC176971
Intermediate Similarity	0.7417	NPC135464
Intermediate Similarity	0.7417	NPC92623
Intermediate Similarity	0.7407	NPC307123
Intermediate Similarity	0.7407	NPC97870
Intermediate Similarity	0.7407	NPC474200
Intermediate Similarity	0.7407	NPC247018
Intermediate Similarity	0.7405	NPC134195
Intermediate Similarity	0.7405	NPC256015
Intermediate Similarity	0.7405	NPC294156
Intermediate Similarity	0.7405	NPC106914
Intermediate Similarity	0.7405	NPC246648
Intermediate Similarity	0.7405	NPC197351
Intermediate Similarity	0.7405	NPC86502
Intermediate Similarity	0.7398	NPC266932
Intermediate Similarity	0.7395	NPC283546
Intermediate Similarity	0.7391	NPC231163
Intermediate Similarity	0.7391	NPC318591
Intermediate Similarity	0.7385	NPC471314
Intermediate Similarity	0.7385	NPC471315
Intermediate Similarity	0.7385	NPC150026
Intermediate Similarity	0.7381	NPC33900
Intermediate Similarity	0.7377	NPC265211
Intermediate Similarity	0.7377	NPC306045
Intermediate Similarity	0.7373	NPC307425
Intermediate Similarity	0.7372	NPC11147
Intermediate Similarity	0.7368	NPC172403
Intermediate Similarity	0.7364	NPC83279
Intermediate Similarity	0.7355	NPC186469
Intermediate Similarity	0.7355	NPC258171
Intermediate Similarity	0.7348	NPC285040
Intermediate Similarity	0.7348	NPC188022
Intermediate Similarity	0.7348	NPC103420
Intermediate Similarity	0.7348	NPC102540
Intermediate Similarity	0.7348	NPC17809
Intermediate Similarity	0.7344	NPC474320
Intermediate Similarity	0.7344	NPC295259
Intermediate Similarity	0.7333	NPC128730
Intermediate Similarity	0.7333	NPC233396
Intermediate Similarity	0.7333	NPC8302
Intermediate Similarity	0.7333	NPC473393
Intermediate Similarity	0.7333	NPC154899
Intermediate Similarity	0.7328	NPC307020
Intermediate Similarity	0.7319	NPC167944
Intermediate Similarity	0.7319	NPC42793
Intermediate Similarity	0.7319	NPC231884
Intermediate Similarity	0.7317	NPC2682
Intermediate Similarity	0.7317	NPC88868
Intermediate Similarity	0.7317	NPC25067
Intermediate Similarity	0.7317	NPC231251
Intermediate Similarity	0.7308	NPC127389
Intermediate Similarity	0.7308	NPC290451
Intermediate Similarity	0.7308	NPC475839
Intermediate Similarity	0.7302	NPC475815
Intermediate Similarity	0.7302	NPC51345
Intermediate Similarity	0.7302	NPC473264
Intermediate Similarity	0.7299	NPC29650
Intermediate Similarity	0.7295	NPC291837
Intermediate Similarity	0.7295	NPC309982
Intermediate Similarity	0.7293	NPC50315
Intermediate Similarity	0.7293	NPC283049
Intermediate Similarity	0.7293	NPC276212
Intermediate Similarity	0.7293	NPC26879
Intermediate Similarity	0.7293	NPC301713
Intermediate Similarity	0.7293	NPC230479
Intermediate Similarity	0.7288	NPC107101
Intermediate Similarity	0.7287	NPC8283
Intermediate Similarity	0.7287	NPC258979
Intermediate Similarity	0.7287	NPC41801
Intermediate Similarity	0.7287	NPC93398
Intermediate Similarity	0.728	NPC90903
Intermediate Similarity	0.7279	NPC470392
Intermediate Similarity	0.7279	NPC474238
Intermediate Similarity	0.7273	NPC326447
Intermediate Similarity	0.7266	NPC474214
Intermediate Similarity	0.7266	NPC193528
Intermediate Similarity	0.7266	NPC474040
Intermediate Similarity	0.7266	NPC74821
Intermediate Similarity	0.7259	NPC93962
Intermediate Similarity	0.7259	NPC474227
Intermediate Similarity	0.7252	NPC71090
Intermediate Similarity	0.7252	NPC261661
Intermediate Similarity	0.7252	NPC188997
Intermediate Similarity	0.725	NPC474603
Intermediate Similarity	0.725	NPC12987
Intermediate Similarity	0.7246	NPC184269
Intermediate Similarity	0.7246	NPC138365
Intermediate Similarity	0.7244	NPC229147
Intermediate Similarity	0.7244	NPC312105
Intermediate Similarity	0.7244	NPC258992
Intermediate Similarity	0.7244	NPC54507
Intermediate Similarity	0.7244	NPC85292
Intermediate Similarity	0.7239	NPC149796
Intermediate Similarity	0.7236	NPC82016
Intermediate Similarity	0.7234	NPC470925
Intermediate Similarity	0.7231	NPC472596
Intermediate Similarity	0.7231	NPC212559
Intermediate Similarity	0.7231	NPC318357
Intermediate Similarity	0.723	NPC56635
Intermediate Similarity	0.7222	NPC161696
Intermediate Similarity	0.7218	NPC28476
Intermediate Similarity	0.7218	NPC110131
Intermediate Similarity	0.7218	NPC133407
Intermediate Similarity	0.7218	NPC81641
Intermediate Similarity	0.72	NPC290353
Intermediate Similarity	0.72	NPC165646
Intermediate Similarity	0.72	NPC153795
Intermediate Similarity	0.72	NPC42911
Intermediate Similarity	0.7197	NPC470887
Intermediate Similarity	0.7197	NPC261992
Intermediate Similarity	0.7197	NPC279379
Intermediate Similarity	0.7197	NPC315807
Intermediate Similarity	0.7194	NPC93783
Intermediate Similarity	0.719	NPC238115
Intermediate Similarity	0.7188	NPC86947
Intermediate Similarity	0.7188	NPC474933
Intermediate Similarity	0.7188	NPC469954
Intermediate Similarity	0.7185	NPC31707
Intermediate Similarity	0.7185	NPC87224
Intermediate Similarity	0.7185	NPC274717

Drug Structure

NPD6830 OpenBabel08211710072D 29 31 0 0 0 0 0 0 0 0999 V2000 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 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 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 M CHG 1 28 1 M END $$$$

External Identifiers

TTD	DNC011089
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3033898
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.25
ALogP	-0.8844
MLogP	4.21
XLogP	10.565
HDA	0
HBD	0
Rotatable Bonds	12
TPSA	9.23
RO5 Violation	1