NPASS drugs

Drug Information

Drug ID:	NPD5773
Drug Name:	Eliglustat
Molecular Formula:	C23H36N2O4
Canonical SMILES:	CCCCCCCC(=N[C@@H]([C@@H](c1ccc2c(c1)OCCO2)O)CN1CCCC1)O
Standard InCHI:	InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
Standard InCHIKey:	FJZZPCZKBUKGGU-AUSIDOKSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5773

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	156
0.1-0.2	929
0.2-0.3	3046
0.3-0.4	9259
0.4-0.5	3675
0.5-0.6	8382
0.6-0.7	4545
0.7-0.8	883
0.8-0.85	15
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	0.8442	NPC277857
Intermediate Similarity	0.8442	NPC115144
Intermediate Similarity	0.821	NPC4304
Intermediate Similarity	0.8182	NPC252960
Intermediate Similarity	0.8153	NPC471032
Intermediate Similarity	0.8153	NPC470935
Intermediate Similarity	0.811	NPC218614
Intermediate Similarity	0.8092	NPC204848
Intermediate Similarity	0.8092	NPC41473
Intermediate Similarity	0.8092	NPC160607
Intermediate Similarity	0.8092	NPC14600
Intermediate Similarity	0.8092	NPC312770
Intermediate Similarity	0.8039	NPC299583
Intermediate Similarity	0.8037	NPC59028
Intermediate Similarity	0.8037	NPC92191
Intermediate Similarity	0.7978	NPC144314
Intermediate Similarity	0.7933	NPC50548
Intermediate Similarity	0.7929	NPC477640
Intermediate Similarity	0.7929	NPC470739
Intermediate Similarity	0.7929	NPC225597
Intermediate Similarity	0.7921	NPC149962
Intermediate Similarity	0.7914	NPC160931
Intermediate Similarity	0.7914	NPC37205
Intermediate Similarity	0.7904	NPC198741
Intermediate Similarity	0.7889	NPC123859
Intermediate Similarity	0.7879	NPC205167
Intermediate Similarity	0.7879	NPC249274
Intermediate Similarity	0.7874	NPC276120
Intermediate Similarity	0.787	NPC474475
Intermediate Similarity	0.787	NPC164608
Intermediate Similarity	0.7857	NPC193528
Intermediate Similarity	0.7831	NPC50380
Intermediate Similarity	0.7831	NPC179250
Intermediate Similarity	0.7815	NPC114102
Intermediate Similarity	0.7811	NPC266176
Intermediate Similarity	0.7811	NPC158148
Intermediate Similarity	0.7811	NPC58766
Intermediate Similarity	0.7811	NPC82533
Intermediate Similarity	0.7811	NPC475686
Intermediate Similarity	0.7811	NPC290759
Intermediate Similarity	0.7805	NPC147091
Intermediate Similarity	0.7798	NPC124657
Intermediate Similarity	0.7798	NPC90984
Intermediate Similarity	0.7798	NPC329717
Intermediate Similarity	0.7791	NPC32064
Intermediate Similarity	0.7785	NPC301713
Intermediate Similarity	0.7778	NPC2314
Intermediate Similarity	0.7764	NPC182119
Intermediate Similarity	0.7763	NPC214869
Intermediate Similarity	0.7758	NPC40389
Intermediate Similarity	0.7758	NPC315707
Intermediate Similarity	0.7758	NPC148014
Intermediate Similarity	0.7758	NPC65490
Intermediate Similarity	0.7758	NPC78359
Intermediate Similarity	0.7756	NPC83289
Intermediate Similarity	0.7756	NPC212850
Intermediate Similarity	0.7756	NPC189724
Intermediate Similarity	0.7751	NPC100566
Intermediate Similarity	0.7751	NPC150879
Intermediate Similarity	0.7747	NPC242728
Intermediate Similarity	0.7742	NPC254610
Intermediate Similarity	0.774	NPC29531
Intermediate Similarity	0.7736	NPC313414
Intermediate Similarity	0.7733	NPC153990
Intermediate Similarity	0.7727	NPC11147
Intermediate Similarity	0.7725	NPC254700
Intermediate Similarity	0.7716	NPC274026
Intermediate Similarity	0.7712	NPC6854
Intermediate Similarity	0.7712	NPC285078
Intermediate Similarity	0.7712	NPC313737
Intermediate Similarity	0.7711	NPC69360
Intermediate Similarity	0.7697	NPC180756
Intermediate Similarity	0.7697	NPC323443
Intermediate Similarity	0.7692	NPC476002
Intermediate Similarity	0.7688	NPC245974
Intermediate Similarity	0.7688	NPC474470
Intermediate Similarity	0.7669	NPC474560
Intermediate Similarity	0.7667	NPC471563
Intermediate Similarity	0.7661	NPC474953
Intermediate Similarity	0.7651	NPC62101
Intermediate Similarity	0.7651	NPC129603
Intermediate Similarity	0.7651	NPC109822
Intermediate Similarity	0.7651	NPC95733
Intermediate Similarity	0.7651	NPC94276
Intermediate Similarity	0.7647	NPC130595
Intermediate Similarity	0.7647	NPC247018
Intermediate Similarity	0.7647	NPC181653
Intermediate Similarity	0.7647	NPC118419
Intermediate Similarity	0.7647	NPC190332
Intermediate Similarity	0.7647	NPC307123
Intermediate Similarity	0.7647	NPC97870
Intermediate Similarity	0.7647	NPC93882
Intermediate Similarity	0.7643	NPC477837
Intermediate Similarity	0.7643	NPC477838
Intermediate Similarity	0.7633	NPC35345
Intermediate Similarity	0.7632	NPC35961
Intermediate Similarity	0.7632	NPC52029
Intermediate Similarity	0.7632	NPC195749
Intermediate Similarity	0.763	NPC49353
Intermediate Similarity	0.7625	NPC5462
Intermediate Similarity	0.7622	NPC471073
Intermediate Similarity	0.7622	NPC275027
Intermediate Similarity	0.7622	NPC270811
Intermediate Similarity	0.7614	NPC138083
Intermediate Similarity	0.7605	NPC329640
Intermediate Similarity	0.76	NPC29477
Intermediate Similarity	0.7586	NPC237044
Intermediate Similarity	0.7582	NPC329595
Intermediate Similarity	0.7582	NPC326599
Intermediate Similarity	0.758	NPC296898
Intermediate Similarity	0.7574	NPC233650
Intermediate Similarity	0.7574	NPC320104
Intermediate Similarity	0.7566	NPC155838
Intermediate Similarity	0.7562	NPC247298
Intermediate Similarity	0.756	NPC215829
Intermediate Similarity	0.756	NPC18402
Intermediate Similarity	0.756	NPC97072
Intermediate Similarity	0.7557	NPC305847
Intermediate Similarity	0.755	NPC178284
Intermediate Similarity	0.755	NPC191037
Intermediate Similarity	0.755	NPC58607
Intermediate Similarity	0.7548	NPC218530
Intermediate Similarity	0.7543	NPC474325
Intermediate Similarity	0.7543	NPC329816
Intermediate Similarity	0.7532	NPC77572
Intermediate Similarity	0.7532	NPC274732
Intermediate Similarity	0.7529	NPC134858
Intermediate Similarity	0.7529	NPC54125
Intermediate Similarity	0.7529	NPC180306
Intermediate Similarity	0.7529	NPC89199
Intermediate Similarity	0.7529	NPC304675
Intermediate Similarity	0.7517	NPC71090
Intermediate Similarity	0.7516	NPC86030
Intermediate Similarity	0.7516	NPC470706
Intermediate Similarity	0.7516	NPC185838
Intermediate Similarity	0.7516	NPC5851
Intermediate Similarity	0.7515	NPC133011
Intermediate Similarity	0.7515	NPC82285
Intermediate Similarity	0.7514	NPC302449
Intermediate Similarity	0.75	NPC292056
Intermediate Similarity	0.75	NPC63628
Intermediate Similarity	0.75	NPC264956
Intermediate Similarity	0.75	NPC147821
Intermediate Similarity	0.75	NPC319625
Intermediate Similarity	0.75	NPC41706
Intermediate Similarity	0.75	NPC474745
Intermediate Similarity	0.75	NPC99179
Intermediate Similarity	0.75	NPC191302
Intermediate Similarity	0.75	NPC163332
Intermediate Similarity	0.75	NPC251571
Intermediate Similarity	0.75	NPC186898
Intermediate Similarity	0.75	NPC204908
Intermediate Similarity	0.75	NPC183181
Intermediate Similarity	0.75	NPC178466
Intermediate Similarity	0.75	NPC111247
Intermediate Similarity	0.75	NPC244554
Intermediate Similarity	0.75	NPC118787
Intermediate Similarity	0.75	NPC83198
Intermediate Similarity	0.7486	NPC234318
Intermediate Similarity	0.7485	NPC476571
Intermediate Similarity	0.7485	NPC135538
Intermediate Similarity	0.7485	NPC147390
Intermediate Similarity	0.7485	NPC428
Intermediate Similarity	0.7485	NPC474858
Intermediate Similarity	0.7485	NPC246587
Intermediate Similarity	0.7485	NPC24233
Intermediate Similarity	0.7483	NPC194519
Intermediate Similarity	0.7471	NPC152680
Intermediate Similarity	0.7471	NPC124433
Intermediate Similarity	0.7471	NPC190783
Intermediate Similarity	0.7471	NPC232386
Intermediate Similarity	0.7471	NPC293871
Intermediate Similarity	0.747	NPC475557
Intermediate Similarity	0.7468	NPC255550
Intermediate Similarity	0.7468	NPC308885
Intermediate Similarity	0.7467	NPC211218
Intermediate Similarity	0.7459	NPC318805
Intermediate Similarity	0.7459	NPC41122
Intermediate Similarity	0.7458	NPC474607
Intermediate Similarity	0.7457	NPC311991
Intermediate Similarity	0.7455	NPC127402
Intermediate Similarity	0.7452	NPC93783
Intermediate Similarity	0.7451	NPC72529
Intermediate Similarity	0.7451	NPC470084
Intermediate Similarity	0.7444	NPC64140
Intermediate Similarity	0.7444	NPC174122
Intermediate Similarity	0.7442	NPC304846
Intermediate Similarity	0.7442	NPC210140
Intermediate Similarity	0.7438	NPC222039
Intermediate Similarity	0.7438	NPC100478
Intermediate Similarity	0.7436	NPC25821
Intermediate Similarity	0.7436	NPC26394
Intermediate Similarity	0.7434	NPC206882
Intermediate Similarity	0.7429	NPC187678
Intermediate Similarity	0.7427	NPC169743
Intermediate Similarity	0.7423	NPC476743
Intermediate Similarity	0.7423	NPC191376
Intermediate Similarity	0.7423	NPC321505
Intermediate Similarity	0.7423	NPC179825
Intermediate Similarity	0.7423	NPC476151

Drug Structure

NPD5773 OpenBabel08211708292D 31 33 0 0 1 0 0 0 0 0999 V2000 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 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 0.8660 0.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 2 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 -0.0000 -1.0000 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 -1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 19 17 1 6 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 3 0 0 0 22 26 1 0 0 0 0 23 27 1 1 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003543
DrugBank	DB09039
ChEMBL	CHEMBL2110588
IUPHAR/BPS	7536
PharmaGKB
KEGG Drug	D09893
PubChem CID	52918379
ChEBI	82752
CAS Number	491833-29-5

Drug Properties

Molecular Weight	404.27
ALogP	-2.9217
MLogP	3.33
XLogP	4.193
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	74.52
RO5 Violation	1