NPASS drugs

Drug Information

Drug ID:	NPD7048
Drug Name:	Nalfurafine
Molecular Formula:	C28H32N2O5
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
Standard InCHI:	InChI=1S/C28H32N2O5/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/b7-4+/t20-,22-,26+,27+,28-/m1/s1
Standard InCHIKey:	XGZZHZMWIXFATA-UEZBDDGYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7048

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	324
0.1-0.2	1336
0.2-0.3	3363
0.3-0.4	8101
0.4-0.5	5459
0.5-0.6	7799
0.6-0.7	4394
0.7-0.8	100
0.8-0.85	14
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	0.8476	NPC97086
Intermediate Similarity	0.8389	NPC243483
Intermediate Similarity	0.8389	NPC67346
Intermediate Similarity	0.8389	NPC232533
Intermediate Similarity	0.8302	NPC140577
Intermediate Similarity	0.8302	NPC43069
Intermediate Similarity	0.8169	NPC64576
Intermediate Similarity	0.8169	NPC201055
Intermediate Similarity	0.8169	NPC151470
Intermediate Similarity	0.8169	NPC254045
Intermediate Similarity	0.8104	NPC174783
Intermediate Similarity	0.8102	NPC126211
Intermediate Similarity	0.8065	NPC157958
Intermediate Similarity	0.8	NPC311781
Intermediate Similarity	0.7981	NPC66909
Intermediate Similarity	0.7867	NPC82056
Intermediate Similarity	0.7778	NPC38964
Intermediate Similarity	0.7778	NPC293624
Intermediate Similarity	0.771	NPC196231
Intermediate Similarity	0.7689	NPC214629
Intermediate Similarity	0.766	NPC185031
Intermediate Similarity	0.766	NPC316292
Intermediate Similarity	0.7639	NPC315914
Intermediate Similarity	0.7636	NPC286135
Intermediate Similarity	0.763	NPC305847
Intermediate Similarity	0.7594	NPC302449
Intermediate Similarity	0.7574	NPC211215
Intermediate Similarity	0.7547	NPC298339
Intermediate Similarity	0.7512	NPC94499
Intermediate Similarity	0.7488	NPC162694
Intermediate Similarity	0.7477	NPC244191
Intermediate Similarity	0.7465	NPC115906
Intermediate Similarity	0.7455	NPC80472
Intermediate Similarity	0.7384	NPC477397
Intermediate Similarity	0.7376	NPC73020
Intermediate Similarity	0.7376	NPC14622
Intermediate Similarity	0.7376	NPC124302
Intermediate Similarity	0.7376	NPC70290
Intermediate Similarity	0.7376	NPC83019
Intermediate Similarity	0.7376	NPC215098
Intermediate Similarity	0.7376	NPC46744
Intermediate Similarity	0.7373	NPC470480
Intermediate Similarity	0.7366	NPC477395
Intermediate Similarity	0.733	NPC204580
Intermediate Similarity	0.733	NPC24228
Intermediate Similarity	0.733	NPC279665
Intermediate Similarity	0.7321	NPC202771
Intermediate Similarity	0.7321	NPC2173
Intermediate Similarity	0.7321	NPC328700
Intermediate Similarity	0.7321	NPC119818
Intermediate Similarity	0.7309	NPC120671
Intermediate Similarity	0.7309	NPC72788
Intermediate Similarity	0.7309	NPC314100
Intermediate Similarity	0.7309	NPC226652
Intermediate Similarity	0.7294	NPC208890
Intermediate Similarity	0.7285	NPC33256
Intermediate Similarity	0.7284	NPC304837
Intermediate Similarity	0.7284	NPC476258
Intermediate Similarity	0.7265	NPC267414
Intermediate Similarity	0.7265	NPC207239
Intermediate Similarity	0.7261	NPC160113
Intermediate Similarity	0.7261	NPC476220
Intermediate Similarity	0.7234	NPC44040
Intermediate Similarity	0.7205	NPC46990
Intermediate Similarity	0.7179	NPC316368
Intermediate Similarity	0.7179	NPC284236
Intermediate Similarity	0.7163	NPC35680
Intermediate Similarity	0.716	NPC154922
Intermediate Similarity	0.716	NPC291173
Intermediate Similarity	0.7156	NPC124657
Intermediate Similarity	0.7155	NPC471513
Intermediate Similarity	0.7154	NPC113455
Intermediate Similarity	0.7149	NPC476500
Intermediate Similarity	0.7149	NPC226708
Intermediate Similarity	0.7143	NPC477394
Intermediate Similarity	0.7137	NPC478047
Intermediate Similarity	0.7137	NPC321226
Intermediate Similarity	0.7137	NPC180210
Intermediate Similarity	0.7137	NPC328856
Intermediate Similarity	0.7137	NPC314914
Intermediate Similarity	0.7137	NPC478046
Intermediate Similarity	0.7137	NPC120239
Intermediate Similarity	0.7136	NPC141440
Intermediate Similarity	0.7108	NPC477396
Intermediate Similarity	0.7097	NPC477393
Intermediate Similarity	0.7097	NPC220961
Intermediate Similarity	0.7094	NPC478048
Intermediate Similarity	0.7093	NPC475747
Intermediate Similarity	0.7083	NPC222524
Intermediate Similarity	0.7083	NPC473458
Intermediate Similarity	0.708	NPC474427
Intermediate Similarity	0.7072	NPC63152
Intermediate Similarity	0.7059	NPC237579
Intermediate Similarity	0.7054	NPC477258
Intermediate Similarity	0.7048	NPC316164
Intermediate Similarity	0.7048	NPC135006
Intermediate Similarity	0.7046	NPC170101
Intermediate Similarity	0.7043	NPC314596
Intermediate Similarity	0.7043	NPC326895
Intermediate Similarity	0.7042	NPC284842
Intermediate Similarity	0.7028	NPC255607
Intermediate Similarity	0.7028	NPC3375
Intermediate Similarity	0.7027	NPC82763
Intermediate Similarity	0.7022	NPC475713
Intermediate Similarity	0.7022	NPC474432
Intermediate Similarity	0.7018	NPC27887
Intermediate Similarity	0.7018	NPC99723
Intermediate Similarity	0.7014	NPC477259
Intermediate Similarity	0.7014	NPC169387
Intermediate Similarity	0.7013	NPC476495
Intermediate Similarity	0.7013	NPC94687
Intermediate Similarity	0.7013	NPC106840
Intermediate Similarity	0.7	NPC314946
Intermediate Similarity	0.7	NPC156576
Remote Similarity	0.6996	NPC240808
Remote Similarity	0.6992	NPC475180
Remote Similarity	0.6987	NPC251071
Remote Similarity	0.6979	NPC298449
Remote Similarity	0.6975	NPC318525
Remote Similarity	0.6975	NPC10653
Remote Similarity	0.6972	NPC309692
Remote Similarity	0.6972	NPC327005
Remote Similarity	0.6972	NPC475080
Remote Similarity	0.697	NPC308943
Remote Similarity	0.697	NPC11708
Remote Similarity	0.6966	NPC470481
Remote Similarity	0.6966	NPC470482
Remote Similarity	0.6964	NPC478093
Remote Similarity	0.6963	NPC12053
Remote Similarity	0.6963	NPC145832
Remote Similarity	0.6963	NPC158376
Remote Similarity	0.6963	NPC117188
Remote Similarity	0.6963	NPC205421
Remote Similarity	0.6963	NPC474931
Remote Similarity	0.6963	NPC81218
Remote Similarity	0.6963	NPC306555
Remote Similarity	0.6955	NPC248642
Remote Similarity	0.6955	NPC116284
Remote Similarity	0.6944	NPC129578
Remote Similarity	0.6944	NPC239775
Remote Similarity	0.6942	NPC13249
Remote Similarity	0.6941	NPC99179
Remote Similarity	0.6941	NPC32154
Remote Similarity	0.694	NPC100573
Remote Similarity	0.694	NPC207873
Remote Similarity	0.6937	NPC230098
Remote Similarity	0.6937	NPC246153
Remote Similarity	0.6937	NPC214116
Remote Similarity	0.6937	NPC8927
Remote Similarity	0.6933	NPC478091
Remote Similarity	0.6933	NPC478092
Remote Similarity	0.6933	NPC469816
Remote Similarity	0.6933	NPC469815
Remote Similarity	0.6933	NPC473589
Remote Similarity	0.6933	NPC30182
Remote Similarity	0.693	NPC475654
Remote Similarity	0.6923	NPC475981
Remote Similarity	0.6923	NPC474746
Remote Similarity	0.6923	NPC104682
Remote Similarity	0.6912	NPC288813
Remote Similarity	0.691	NPC476496
Remote Similarity	0.6909	NPC478050
Remote Similarity	0.6907	NPC473746
Remote Similarity	0.6907	NPC55470
Remote Similarity	0.6906	NPC469437
Remote Similarity	0.6903	NPC125924
Remote Similarity	0.6901	NPC285254
Remote Similarity	0.6898	NPC118274
Remote Similarity	0.6898	NPC168753
Remote Similarity	0.6895	NPC320223
Remote Similarity	0.6895	NPC114364
Remote Similarity	0.6892	NPC295531
Remote Similarity	0.6887	NPC226428
Remote Similarity	0.6884	NPC476822
Remote Similarity	0.6883	NPC477666
Remote Similarity	0.6881	NPC131866
Remote Similarity	0.6878	NPC233718
Remote Similarity	0.6878	NPC221820
Remote Similarity	0.6878	NPC102760
Remote Similarity	0.6875	NPC76478
Remote Similarity	0.6872	NPC248903
Remote Similarity	0.6872	NPC36607
Remote Similarity	0.6869	NPC13504
Remote Similarity	0.6869	NPC96603
Remote Similarity	0.6869	NPC78222
Remote Similarity	0.6869	NPC196447
Remote Similarity	0.6869	NPC477563
Remote Similarity	0.6869	NPC253043
Remote Similarity	0.6869	NPC136508
Remote Similarity	0.6869	NPC212794
Remote Similarity	0.6869	NPC306843
Remote Similarity	0.6867	NPC257728
Remote Similarity	0.6866	NPC150131
Remote Similarity	0.6866	NPC193222
Remote Similarity	0.6864	NPC149285
Remote Similarity	0.6864	NPC315253
Remote Similarity	0.6864	NPC126284
Remote Similarity	0.6862	NPC288110
Remote Similarity	0.6861	NPC240508
Remote Similarity	0.6861	NPC228209

Drug Structure

NPD7048 OpenBabel08211711362D 37 43 0 0 1 0 0 0 0 0999 V2000 0.4496 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 2.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3322 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 0.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1150 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8994 -2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -1.3490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7788 -0.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0001 -2.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -3.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -0.2264 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 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001291; DNC013951
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918287
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.23
ALogP	-1.5184
MLogP	3.77
XLogP	1.139
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	82.47
RO5 Violation	0