NPASS drugs

Drug Information

Drug ID:	NPD7047
Drug Name:	Nalfurafine Hydrochloride
Molecular Formula:	C28H32N2O5.ClH
Canonical SMILES:	CN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)C(=O)/C=C/c1ccoc1.Cl
Standard InCHI:	InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1
Standard InCHIKey:	DJSFYNINGIMKAG-FQJQBBMWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7047

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	261
0.1-0.2	1216
0.2-0.3	2862
0.3-0.4	8221
0.4-0.5	4981
0.5-0.6	6932
0.6-0.7	6086
0.7-0.8	325
0.8-0.85	6
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	0.8247	NPC305847
Intermediate Similarity	0.8205	NPC302449
Intermediate Similarity	0.8177	NPC64576
Intermediate Similarity	0.8177	NPC201055
Intermediate Similarity	0.8177	NPC151470
Intermediate Similarity	0.8177	NPC254045
Intermediate Similarity	0.7981	NPC11708
Intermediate Similarity	0.798	NPC66909
Intermediate Similarity	0.7961	NPC97086
Intermediate Similarity	0.7917	NPC124657
Intermediate Similarity	0.7874	NPC243483
Intermediate Similarity	0.7874	NPC232533
Intermediate Similarity	0.7874	NPC67346
Intermediate Similarity	0.786	NPC82056
Intermediate Similarity	0.7788	NPC140577
Intermediate Similarity	0.7788	NPC43069
Intermediate Similarity	0.7767	NPC38964
Intermediate Similarity	0.7739	NPC220961
Intermediate Similarity	0.7739	NPC99179
Intermediate Similarity	0.7685	NPC237579
Intermediate Similarity	0.7681	NPC293624
Intermediate Similarity	0.7677	NPC329969
Intermediate Similarity	0.7624	NPC156576
Intermediate Similarity	0.761	NPC196231
Intermediate Similarity	0.7602	NPC145832
Intermediate Similarity	0.7602	NPC81218
Intermediate Similarity	0.7602	NPC306555
Intermediate Similarity	0.7602	NPC158376
Intermediate Similarity	0.7602	NPC12053
Intermediate Similarity	0.7602	NPC117188
Intermediate Similarity	0.7602	NPC205421
Intermediate Similarity	0.7602	NPC474931
Intermediate Similarity	0.7594	NPC476500
Intermediate Similarity	0.7594	NPC126211
Intermediate Similarity	0.7586	NPC214629
Intermediate Similarity	0.7585	NPC174783
Intermediate Similarity	0.7574	NPC248642
Intermediate Similarity	0.7574	NPC116284
Intermediate Similarity	0.7573	NPC94499
Intermediate Similarity	0.7561	NPC82763
Intermediate Similarity	0.7559	NPC157958
Intermediate Similarity	0.7552	NPC323443
Intermediate Similarity	0.7552	NPC180756
Intermediate Similarity	0.7525	NPC115906
Intermediate Similarity	0.7524	NPC475654
Intermediate Similarity	0.7512	NPC320223
Intermediate Similarity	0.7512	NPC114364
Intermediate Similarity	0.75	NPC212794
Intermediate Similarity	0.75	NPC13504
Intermediate Similarity	0.75	NPC253043
Intermediate Similarity	0.75	NPC477563
Intermediate Similarity	0.75	NPC136508
Intermediate Similarity	0.75	NPC96603
Intermediate Similarity	0.75	NPC306843
Intermediate Similarity	0.75	NPC255607
Intermediate Similarity	0.75	NPC196447
Intermediate Similarity	0.75	NPC3375
Intermediate Similarity	0.75	NPC78222
Intermediate Similarity	0.7488	NPC311781
Intermediate Similarity	0.7488	NPC478093
Intermediate Similarity	0.7487	NPC239775
Intermediate Similarity	0.7475	NPC32154
Intermediate Similarity	0.7475	NPC126284
Intermediate Similarity	0.7463	NPC162694
Intermediate Similarity	0.7463	NPC214116
Intermediate Similarity	0.7453	NPC286135
Intermediate Similarity	0.7452	NPC478091
Intermediate Similarity	0.7452	NPC473589
Intermediate Similarity	0.7452	NPC478092
Intermediate Similarity	0.7452	NPC30182
Intermediate Similarity	0.7449	NPC1229
Intermediate Similarity	0.7449	NPC324144
Intermediate Similarity	0.7438	NPC298339
Intermediate Similarity	0.7437	NPC168753
Intermediate Similarity	0.7437	NPC118274
Intermediate Similarity	0.7429	NPC83019
Intermediate Similarity	0.7426	NPC148693
Intermediate Similarity	0.7426	NPC294790
Intermediate Similarity	0.7426	NPC118633
Intermediate Similarity	0.7413	NPC229166
Intermediate Similarity	0.7413	NPC128560
Intermediate Similarity	0.7413	NPC199465
Intermediate Similarity	0.7381	NPC204580
Intermediate Similarity	0.7376	NPC241704
Intermediate Similarity	0.7371	NPC244191
Intermediate Similarity	0.7363	NPC192135
Intermediate Similarity	0.7363	NPC66341
Intermediate Similarity	0.7363	NPC477020
Intermediate Similarity	0.7353	NPC286119
Intermediate Similarity	0.7347	NPC166014
Intermediate Similarity	0.7347	NPC226428
Intermediate Similarity	0.7347	NPC27410
Intermediate Similarity	0.7346	NPC70290
Intermediate Similarity	0.7346	NPC215098
Intermediate Similarity	0.7346	NPC46744
Intermediate Similarity	0.7346	NPC73020
Intermediate Similarity	0.7346	NPC14622
Intermediate Similarity	0.7346	NPC124302
Intermediate Similarity	0.7343	NPC275680
Intermediate Similarity	0.7343	NPC22115
Intermediate Similarity	0.7333	NPC33256
Intermediate Similarity	0.7327	NPC476496
Intermediate Similarity	0.7317	NPC258657
Intermediate Similarity	0.7317	NPC15414
Intermediate Similarity	0.7317	NPC290005
Intermediate Similarity	0.7317	NPC251735
Intermediate Similarity	0.7317	NPC239824
Intermediate Similarity	0.7317	NPC290582
Intermediate Similarity	0.7317	NPC8836
Intermediate Similarity	0.7317	NPC49075
Intermediate Similarity	0.7317	NPC185639
Intermediate Similarity	0.7317	NPC181796
Intermediate Similarity	0.7317	NPC311973
Intermediate Similarity	0.7317	NPC229373
Intermediate Similarity	0.7317	NPC42663
Intermediate Similarity	0.7317	NPC30779
Intermediate Similarity	0.7317	NPC90998
Intermediate Similarity	0.7317	NPC279228
Intermediate Similarity	0.7317	NPC271013
Intermediate Similarity	0.7317	NPC217748
Intermediate Similarity	0.7317	NPC7715
Intermediate Similarity	0.7317	NPC222661
Intermediate Similarity	0.7317	NPC285931
Intermediate Similarity	0.7317	NPC182052
Intermediate Similarity	0.7317	NPC104196
Intermediate Similarity	0.7317	NPC328155
Intermediate Similarity	0.7317	NPC223690
Intermediate Similarity	0.7317	NPC54654
Intermediate Similarity	0.7315	NPC326895
Intermediate Similarity	0.7308	NPC206900
Intermediate Similarity	0.7304	NPC474507
Intermediate Similarity	0.73	NPC83198
Intermediate Similarity	0.73	NPC204908
Intermediate Similarity	0.7299	NPC24228
Intermediate Similarity	0.7295	NPC116465
Intermediate Similarity	0.7295	NPC212237
Intermediate Similarity	0.729	NPC202771
Intermediate Similarity	0.729	NPC2173
Intermediate Similarity	0.729	NPC328700
Intermediate Similarity	0.729	NPC119818
Intermediate Similarity	0.7282	NPC167116
Intermediate Similarity	0.7282	NPC135772
Intermediate Similarity	0.7282	NPC274716
Intermediate Similarity	0.7282	NPC254441
Intermediate Similarity	0.7281	NPC476495
Intermediate Similarity	0.7281	NPC94687
Intermediate Similarity	0.7281	NPC106840
Intermediate Similarity	0.7277	NPC190783
Intermediate Similarity	0.7277	NPC314100
Intermediate Similarity	0.7277	NPC226652
Intermediate Similarity	0.7277	NPC232386
Intermediate Similarity	0.7277	NPC120671
Intermediate Similarity	0.7277	NPC152680
Intermediate Similarity	0.7277	NPC72788
Intermediate Similarity	0.7269	NPC475768
Intermediate Similarity	0.7269	NPC80472
Intermediate Similarity	0.7264	NPC477562
Intermediate Similarity	0.7264	NPC26240
Intermediate Similarity	0.7264	NPC69712
Intermediate Similarity	0.7255	NPC15919
Intermediate Similarity	0.725	NPC210140
Intermediate Similarity	0.725	NPC150879
Intermediate Similarity	0.7246	NPC302245
Intermediate Similarity	0.7246	NPC95426
Intermediate Similarity	0.7246	NPC9867
Intermediate Similarity	0.7246	NPC16357
Intermediate Similarity	0.7245	NPC476572
Intermediate Similarity	0.7238	NPC117717
Intermediate Similarity	0.7238	NPC24260
Intermediate Similarity	0.723	NPC267414
Intermediate Similarity	0.722	NPC474745
Intermediate Similarity	0.7217	NPC281629
Intermediate Similarity	0.7217	NPC279665
Intermediate Similarity	0.7214	NPC241055
Intermediate Similarity	0.7212	NPC139783
Intermediate Similarity	0.7212	NPC65312
Intermediate Similarity	0.7206	NPC476577
Intermediate Similarity	0.7206	NPC148709
Intermediate Similarity	0.7206	NPC173416
Intermediate Similarity	0.72	NPC13916
Intermediate Similarity	0.72	NPC264850
Intermediate Similarity	0.7198	NPC475981
Intermediate Similarity	0.7198	NPC474746
Intermediate Similarity	0.7192	NPC2314
Intermediate Similarity	0.7191	NPC477395
Intermediate Similarity	0.719	NPC475754
Intermediate Similarity	0.719	NPC473716
Intermediate Similarity	0.719	NPC475597
Intermediate Similarity	0.7186	NPC218614
Intermediate Similarity	0.7184	NPC155442
Intermediate Similarity	0.7184	NPC476574
Intermediate Similarity	0.7184	NPC477561
Intermediate Similarity	0.7184	NPC312918
Intermediate Similarity	0.7177	NPC476576
Intermediate Similarity	0.7177	NPC208890
Intermediate Similarity	0.7177	NPC186546
Intermediate Similarity	0.7177	NPC141440
Intermediate Similarity	0.7172	NPC205167
Intermediate Similarity	0.7172	NPC249274
Intermediate Similarity	0.7171	NPC329816

Drug Structure

NPD7047 OpenBabel08211711362D 38 43 0 0 1 0 0 0 0 0999 V2000 4.6745 -0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 -6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7166 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -5.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -5.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -2.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0091 -3.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -4.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0235 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -3.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -2.5916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3453 -3.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1241 -3.9406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1242 -1.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -5.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -0.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -4.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -4.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -2.9152 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 -3.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 19 24 2 0 0 0 0 20 26 1 0 0 0 0 20 29 1 6 0 0 0 21 25 2 0 0 0 0 21 31 1 0 0 0 0 22 28 1 6 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 32 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 1 0 0 0 26 35 1 0 0 0 0 27 28 1 1 0 0 0 28 33 1 6 0 0 0 31 37 1 0 0 0 0 33 38 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	476.23
ALogP	-1.679
MLogP	3.77
XLogP	2.169
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	86.38
RO5 Violation	0