NPASS drugs

Drug Information

Drug ID:	NPD5619
Drug Name:
Molecular Formula:	C23H27NO9
Canonical SMILES:	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
Standard InCHI:	InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1
Standard InCHIKey:	GNJCUHZOSOYIEC-GAROZEBRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5619

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	263
0.1-0.2	1157
0.2-0.3	2912
0.3-0.4	6520
0.4-0.5	6804
0.5-0.6	6264
0.6-0.7	6251
0.7-0.8	702
0.8-0.85	7
0.85-0.9	7
0.9-0.95	3
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	0.904	NPC232533
High Similarity	0.904	NPC140577
High Similarity	0.904	NPC43069
High Similarity	0.8945	NPC243483
High Similarity	0.8945	NPC67346
High Similarity	0.8945	NPC97086
High Similarity	0.8894	NPC311781
High Similarity	0.8768	NPC157958
High Similarity	0.8737	NPC174783
High Similarity	0.8719	NPC126211
Intermediate Similarity	0.8109	NPC214629
Intermediate Similarity	0.8098	NPC33256
Intermediate Similarity	0.8095	NPC80472
Intermediate Similarity	0.8077	NPC254045
Intermediate Similarity	0.8077	NPC201055
Intermediate Similarity	0.8077	NPC64576
Intermediate Similarity	0.8077	NPC151470
Intermediate Similarity	0.798	NPC162694
Intermediate Similarity	0.7971	NPC66909
Intermediate Similarity	0.796	NPC298339
Intermediate Similarity	0.7952	NPC244191
Intermediate Similarity	0.7871	NPC115906
Intermediate Similarity	0.7799	NPC279665
Intermediate Similarity	0.7725	NPC267414
Intermediate Similarity	0.7696	NPC305847
Intermediate Similarity	0.7692	NPC196231
Intermediate Similarity	0.7681	NPC141440
Intermediate Similarity	0.7674	NPC476500
Intermediate Similarity	0.7659	NPC302449
Intermediate Similarity	0.7656	NPC94499
Intermediate Similarity	0.7656	NPC205721
Intermediate Similarity	0.7635	NPC35680
Intermediate Similarity	0.7617	NPC286135
Intermediate Similarity	0.7613	NPC316368
Intermediate Similarity	0.7613	NPC284236
Intermediate Similarity	0.7594	NPC83019
Intermediate Similarity	0.7591	NPC315253
Intermediate Similarity	0.7585	NPC170203
Intermediate Similarity	0.7573	NPC47191
Intermediate Similarity	0.7569	NPC46990
Intermediate Similarity	0.7568	NPC328856
Intermediate Similarity	0.7568	NPC180210
Intermediate Similarity	0.7568	NPC478047
Intermediate Similarity	0.7568	NPC321226
Intermediate Similarity	0.7568	NPC478046
Intermediate Similarity	0.7568	NPC314914
Intermediate Similarity	0.7547	NPC204580
Intermediate Similarity	0.7524	NPC226708
Intermediate Similarity	0.7524	NPC475054
Intermediate Similarity	0.7523	NPC478048
Intermediate Similarity	0.7512	NPC14622
Intermediate Similarity	0.7512	NPC70290
Intermediate Similarity	0.7512	NPC73020
Intermediate Similarity	0.7512	NPC215098
Intermediate Similarity	0.7512	NPC46744
Intermediate Similarity	0.7512	NPC124302
Intermediate Similarity	0.75	NPC18306
Intermediate Similarity	0.7488	NPC41845
Intermediate Similarity	0.7467	NPC170101
Intermediate Similarity	0.7465	NPC24228
Intermediate Similarity	0.7455	NPC82056
Intermediate Similarity	0.7453	NPC201814
Intermediate Similarity	0.7452	NPC474746
Intermediate Similarity	0.7452	NPC244903
Intermediate Similarity	0.7452	NPC475981
Intermediate Similarity	0.7443	NPC476495
Intermediate Similarity	0.7443	NPC94687
Intermediate Similarity	0.7443	NPC106840
Intermediate Similarity	0.7442	NPC72788
Intermediate Similarity	0.7442	NPC474427
Intermediate Similarity	0.7442	NPC314100
Intermediate Similarity	0.7442	NPC120671
Intermediate Similarity	0.7442	NPC226652
Intermediate Similarity	0.743	NPC293624
Intermediate Similarity	0.7414	NPC316292
Intermediate Similarity	0.7403	NPC211215
Intermediate Similarity	0.7402	NPC298847
Intermediate Similarity	0.7402	NPC227683
Intermediate Similarity	0.7397	NPC326895
Intermediate Similarity	0.7395	NPC207239
Intermediate Similarity	0.7391	NPC315914
Intermediate Similarity	0.7391	NPC27887
Intermediate Similarity	0.7385	NPC314941
Intermediate Similarity	0.7383	NPC474432
Intermediate Similarity	0.7383	NPC475713
Intermediate Similarity	0.7381	NPC230098
Intermediate Similarity	0.7376	NPC124657
Intermediate Similarity	0.7373	NPC119818
Intermediate Similarity	0.7373	NPC328700
Intermediate Similarity	0.7373	NPC2173
Intermediate Similarity	0.7373	NPC202771
Intermediate Similarity	0.7371	NPC469816
Intermediate Similarity	0.7371	NPC469815
Intermediate Similarity	0.7358	NPC73703
Intermediate Similarity	0.7358	NPC475360
Intermediate Similarity	0.7352	NPC314946
Intermediate Similarity	0.7349	NPC314020
Intermediate Similarity	0.7346	NPC472722
Intermediate Similarity	0.7343	NPC199357
Intermediate Similarity	0.7343	NPC316539
Intermediate Similarity	0.734	NPC100420
Intermediate Similarity	0.7336	NPC477258
Intermediate Similarity	0.7333	NPC208797
Intermediate Similarity	0.7333	NPC53680
Intermediate Similarity	0.7333	NPC188217
Intermediate Similarity	0.733	NPC52598
Intermediate Similarity	0.733	NPC476496
Intermediate Similarity	0.7327	NPC3375
Intermediate Similarity	0.7327	NPC35345
Intermediate Similarity	0.7327	NPC255607
Intermediate Similarity	0.7308	NPC470667
Intermediate Similarity	0.7308	NPC193377
Intermediate Similarity	0.7308	NPC474745
Intermediate Similarity	0.7308	NPC469438
Intermediate Similarity	0.7302	NPC475299
Intermediate Similarity	0.7291	NPC146991
Intermediate Similarity	0.729	NPC314672
Intermediate Similarity	0.7289	NPC38964
Intermediate Similarity	0.7285	NPC315889
Intermediate Similarity	0.7281	NPC44040
Intermediate Similarity	0.7281	NPC3474
Intermediate Similarity	0.7277	NPC174486
Intermediate Similarity	0.7277	NPC105591
Intermediate Similarity	0.7277	NPC475754
Intermediate Similarity	0.7273	NPC472384
Intermediate Similarity	0.7273	NPC472382
Intermediate Similarity	0.7273	NPC268533
Intermediate Similarity	0.7273	NPC472380
Intermediate Similarity	0.7273	NPC475768
Intermediate Similarity	0.7269	NPC476358
Intermediate Similarity	0.7265	NPC185031
Intermediate Similarity	0.726	NPC46640
Intermediate Similarity	0.726	NPC262386
Intermediate Similarity	0.726	NPC4390
Intermediate Similarity	0.726	NPC474325
Intermediate Similarity	0.726	NPC34436
Intermediate Similarity	0.726	NPC263119
Intermediate Similarity	0.726	NPC219600
Intermediate Similarity	0.726	NPC320223
Intermediate Similarity	0.726	NPC471871
Intermediate Similarity	0.726	NPC114364
Intermediate Similarity	0.726	NPC166674
Intermediate Similarity	0.7256	NPC125924
Intermediate Similarity	0.7256	NPC478034
Intermediate Similarity	0.7256	NPC264302
Intermediate Similarity	0.7255	NPC173729
Intermediate Similarity	0.7255	NPC272750
Intermediate Similarity	0.7255	NPC223006
Intermediate Similarity	0.7255	NPC134047
Intermediate Similarity	0.7251	NPC473073
Intermediate Similarity	0.7251	NPC473071
Intermediate Similarity	0.7248	NPC316164
Intermediate Similarity	0.7246	NPC72249
Intermediate Similarity	0.7246	NPC135370
Intermediate Similarity	0.7241	NPC198047
Intermediate Similarity	0.7238	NPC35167
Intermediate Similarity	0.7238	NPC217520
Intermediate Similarity	0.7238	NPC469600
Intermediate Similarity	0.7238	NPC139571
Intermediate Similarity	0.7238	NPC173837
Intermediate Similarity	0.7235	NPC42286
Intermediate Similarity	0.723	NPC96194
Intermediate Similarity	0.723	NPC299855
Intermediate Similarity	0.7225	NPC294629
Intermediate Similarity	0.7225	NPC108202
Intermediate Similarity	0.7225	NPC253685
Intermediate Similarity	0.7225	NPC186800
Intermediate Similarity	0.7225	NPC294149
Intermediate Similarity	0.7225	NPC32154
Intermediate Similarity	0.7217	NPC36138
Intermediate Similarity	0.7217	NPC470449
Intermediate Similarity	0.7217	NPC470446
Intermediate Similarity	0.7217	NPC470445
Intermediate Similarity	0.7217	NPC470447
Intermediate Similarity	0.7217	NPC473072
Intermediate Similarity	0.7215	NPC131405
Intermediate Similarity	0.7212	NPC38438
Intermediate Similarity	0.7212	NPC472620
Intermediate Similarity	0.7212	NPC237044
Intermediate Similarity	0.7212	NPC153755
Intermediate Similarity	0.7212	NPC190003
Intermediate Similarity	0.7212	NPC175107
Intermediate Similarity	0.7206	NPC144557
Intermediate Similarity	0.7206	NPC22324
Intermediate Similarity	0.7206	NPC326278
Intermediate Similarity	0.7204	NPC212290
Intermediate Similarity	0.7198	NPC160818
Intermediate Similarity	0.7198	NPC169299
Intermediate Similarity	0.7198	NPC52382
Intermediate Similarity	0.7198	NPC229687
Intermediate Similarity	0.7198	NPC270578
Intermediate Similarity	0.7196	NPC189704
Intermediate Similarity	0.7196	NPC63152
Intermediate Similarity	0.7192	NPC472961
Intermediate Similarity	0.7192	NPC472962
Intermediate Similarity	0.7192	NPC211777
Intermediate Similarity	0.719	NPC473713
Intermediate Similarity	0.719	NPC89127
Intermediate Similarity	0.719	NPC469397
Intermediate Similarity	0.719	NPC211532

Drug Structure

NPD5619 OpenBabel08211708292D 38 43 0 0 1 0 0 0 0 0999 V2000 -3.6916 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 0.0637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4665 0.1729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1679 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -0.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9868 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -0.9299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8053 -1.3949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6106 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5801 -2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3777 -1.1343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8053 -1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 0.4650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2437 -0.6343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6956 -0.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -3.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.1124 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 -2.3489 -4.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 -0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 1.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -2.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 6 0 0 0 11 8 1 6 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 6 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 1 0 0 0 16 19 1 0 0 0 0 16 27 1 6 0 0 0 17 22 1 0 0 0 0 17 28 1 6 0 0 0 18 32 1 0 0 0 0 19 21 1 1 0 0 0 19 33 1 0 0 0 0 20 23 1 6 0 0 0 20 32 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 1 0 0 0 22 33 1 0 0 0 0 23 6 1 1 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000958
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5360621
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.17
ALogP	-1.8992
MLogP	2.89
XLogP	-0.839
HDA	10
HBD	5
Rotatable Bonds	9
TPSA	149.15
RO5 Violation	0