NPASS drugs

Drug Information

Drug ID:	NPD6823
Drug Name:	GPX-150D
Molecular Formula:	C27H32N2O9
Canonical SMILES:	OCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=N)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C27H32N2O9/c1-11-23(31)14(28)8-17(37-11)38-16-10-27(35,6-7-30)9-13-19(16)26(34)20-21(25(13)33)24(32)12-4-3-5-15(36-2)18(12)22(20)29/h3-5,11,14,16-17,23,29-31,33-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,23+,27-/m0/s1
Standard InCHIKey:	GNCWGPLZJLZZPI-KUIJCEFOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6823

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	207
0.1-0.2	1010
0.2-0.3	2336
0.3-0.4	6203
0.4-0.5	6840
0.5-0.6	4799
0.6-0.7	6929
0.7-0.8	2504
0.8-0.85	54
0.85-0.9	3
0.9-0.95	5
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	0.9451	NPC315351
High Similarity	0.9451	NPC316412
High Similarity	0.9348	NPC261012
High Similarity	0.9348	NPC314738
High Similarity	0.9348	NPC109403
High Similarity	0.8737	NPC313274
High Similarity	0.8684	NPC42286
High Similarity	0.8571	NPC252156
Intermediate Similarity	0.84	NPC315253
Intermediate Similarity	0.8352	NPC478020
Intermediate Similarity	0.8352	NPC478022
Intermediate Similarity	0.8333	NPC315889
Intermediate Similarity	0.8289	NPC102053
Intermediate Similarity	0.8274	NPC314941
Intermediate Similarity	0.8242	NPC278329
Intermediate Similarity	0.8242	NPC146837
Intermediate Similarity	0.8216	NPC246274
Intermediate Similarity	0.8211	NPC313452
Intermediate Similarity	0.8201	NPC114257
Intermediate Similarity	0.8201	NPC277710
Intermediate Similarity	0.8201	NPC299149
Intermediate Similarity	0.8201	NPC58538
Intermediate Similarity	0.8201	NPC153578
Intermediate Similarity	0.8191	NPC46958
Intermediate Similarity	0.8191	NPC475246
Intermediate Similarity	0.8182	NPC85368
Intermediate Similarity	0.8182	NPC203751
Intermediate Similarity	0.8172	NPC478021
Intermediate Similarity	0.8162	NPC63470
Intermediate Similarity	0.8158	NPC475161
Intermediate Similarity	0.8158	NPC477860
Intermediate Similarity	0.8158	NPC315221
Intermediate Similarity	0.8152	NPC178281
Intermediate Similarity	0.8142	NPC101116
Intermediate Similarity	0.8142	NPC212099
Intermediate Similarity	0.8138	NPC3718
Intermediate Similarity	0.8128	NPC294501
Intermediate Similarity	0.8128	NPC271385
Intermediate Similarity	0.8128	NPC315619
Intermediate Similarity	0.8128	NPC76128
Intermediate Similarity	0.8128	NPC5029
Intermediate Similarity	0.8128	NPC30432
Intermediate Similarity	0.8128	NPC111536
Intermediate Similarity	0.8125	NPC87583
Intermediate Similarity	0.8095	NPC475233
Intermediate Similarity	0.8095	NPC289876
Intermediate Similarity	0.8073	NPC224557
Intermediate Similarity	0.8073	NPC292706
Intermediate Similarity	0.8042	NPC68381
Intermediate Similarity	0.8022	NPC177742
Intermediate Similarity	0.8021	NPC222455
Intermediate Similarity	0.801	NPC84494
Intermediate Similarity	0.801	NPC245059
Intermediate Similarity	0.8	NPC92403
Intermediate Similarity	0.8	NPC198893
Intermediate Similarity	0.8	NPC314489
Intermediate Similarity	0.8	NPC76112
Intermediate Similarity	0.8	NPC314672
Intermediate Similarity	0.8	NPC17432
Intermediate Similarity	0.8	NPC232818
Intermediate Similarity	0.8	NPC170018
Intermediate Similarity	0.8	NPC66820
Intermediate Similarity	0.799	NPC105591
Intermediate Similarity	0.7989	NPC472054
Intermediate Similarity	0.7989	NPC213052
Intermediate Similarity	0.7989	NPC199357
Intermediate Similarity	0.7989	NPC98776
Intermediate Similarity	0.798	NPC108487
Intermediate Similarity	0.7979	NPC241874
Intermediate Similarity	0.7979	NPC298778
Intermediate Similarity	0.7978	NPC53139
Intermediate Similarity	0.7969	NPC164047
Intermediate Similarity	0.7969	NPC470453
Intermediate Similarity	0.7969	NPC470452
Intermediate Similarity	0.7969	NPC85316
Intermediate Similarity	0.7969	NPC197357
Intermediate Similarity	0.7969	NPC470448
Intermediate Similarity	0.7968	NPC103633
Intermediate Similarity	0.7947	NPC223735
Intermediate Similarity	0.7947	NPC307754
Intermediate Similarity	0.7947	NPC199533
Intermediate Similarity	0.7947	NPC470667
Intermediate Similarity	0.7947	NPC470454
Intermediate Similarity	0.7946	NPC97637
Intermediate Similarity	0.7946	NPC216752
Intermediate Similarity	0.7946	NPC187934
Intermediate Similarity	0.7938	NPC241847
Intermediate Similarity	0.7935	NPC284495
Intermediate Similarity	0.7927	NPC476203
Intermediate Similarity	0.7927	NPC293227
Intermediate Similarity	0.7927	NPC473717
Intermediate Similarity	0.7927	NPC475662
Intermediate Similarity	0.7927	NPC473631
Intermediate Similarity	0.7926	NPC259905
Intermediate Similarity	0.7923	NPC208651
Intermediate Similarity	0.7923	NPC206641
Intermediate Similarity	0.7917	NPC212290
Intermediate Similarity	0.7914	NPC178851
Intermediate Similarity	0.79	NPC131405
Intermediate Similarity	0.7889	NPC133775
Intermediate Similarity	0.7884	NPC470580
Intermediate Similarity	0.7861	NPC11608
Intermediate Similarity	0.7861	NPC297404
Intermediate Similarity	0.7857	NPC474622
Intermediate Similarity	0.7857	NPC474621
Intermediate Similarity	0.7853	NPC19056
Intermediate Similarity	0.7853	NPC63105
Intermediate Similarity	0.7853	NPC186800
Intermediate Similarity	0.7853	NPC146803
Intermediate Similarity	0.7853	NPC470583
Intermediate Similarity	0.7853	NPC474345
Intermediate Similarity	0.785	NPC316164
Intermediate Similarity	0.7849	NPC473961
Intermediate Similarity	0.7849	NPC61594
Intermediate Similarity	0.7849	NPC56735
Intermediate Similarity	0.7846	NPC475352
Intermediate Similarity	0.7846	NPC473686
Intermediate Similarity	0.7846	NPC475220
Intermediate Similarity	0.7846	NPC221140
Intermediate Similarity	0.7846	NPC229817
Intermediate Similarity	0.7842	NPC183441
Intermediate Similarity	0.7842	NPC270027
Intermediate Similarity	0.7835	NPC329790
Intermediate Similarity	0.7835	NPC478001
Intermediate Similarity	0.7831	NPC175477
Intermediate Similarity	0.7831	NPC473202
Intermediate Similarity	0.7824	NPC72783
Intermediate Similarity	0.7819	NPC70441
Intermediate Similarity	0.7819	NPC178173
Intermediate Similarity	0.7817	NPC289223
Intermediate Similarity	0.7814	NPC3449
Intermediate Similarity	0.7812	NPC272656
Intermediate Similarity	0.7807	NPC147596
Intermediate Similarity	0.7796	NPC478222
Intermediate Similarity	0.7784	NPC183402
Intermediate Similarity	0.7783	NPC314946
Intermediate Similarity	0.7778	NPC264302
Intermediate Similarity	0.7778	NPC48474
Intermediate Similarity	0.7772	NPC148323
Intermediate Similarity	0.7772	NPC470582
Intermediate Similarity	0.7772	NPC283480
Intermediate Similarity	0.7772	NPC470581
Intermediate Similarity	0.7772	NPC115447
Intermediate Similarity	0.7772	NPC266513
Intermediate Similarity	0.7766	NPC478026
Intermediate Similarity	0.7766	NPC99216
Intermediate Similarity	0.7766	NPC205721
Intermediate Similarity	0.7766	NPC470735
Intermediate Similarity	0.7766	NPC329647
Intermediate Similarity	0.776	NPC70862
Intermediate Similarity	0.776	NPC470331
Intermediate Similarity	0.7754	NPC478229
Intermediate Similarity	0.775	NPC314687
Intermediate Similarity	0.7745	NPC314596
Intermediate Similarity	0.7744	NPC473883
Intermediate Similarity	0.7739	NPC314459
Intermediate Similarity	0.7739	NPC470199
Intermediate Similarity	0.7737	NPC137460
Intermediate Similarity	0.7732	NPC283980
Intermediate Similarity	0.7732	NPC187441
Intermediate Similarity	0.772	NPC176246
Intermediate Similarity	0.7717	NPC82190
Intermediate Similarity	0.7717	NPC192219
Intermediate Similarity	0.7717	NPC174599
Intermediate Similarity	0.7713	NPC127415
Intermediate Similarity	0.7713	NPC257566
Intermediate Similarity	0.7713	NPC124155
Intermediate Similarity	0.7708	NPC470438
Intermediate Similarity	0.7708	NPC470336
Intermediate Similarity	0.7708	NPC154986
Intermediate Similarity	0.7708	NPC470335
Intermediate Similarity	0.7708	NPC168789
Intermediate Similarity	0.7705	NPC474533
Intermediate Similarity	0.7705	NPC474534
Intermediate Similarity	0.7701	NPC73148
Intermediate Similarity	0.7701	NPC472261
Intermediate Similarity	0.7701	NPC3629
Intermediate Similarity	0.7696	NPC210808
Intermediate Similarity	0.7696	NPC199079
Intermediate Similarity	0.7696	NPC105511
Intermediate Similarity	0.7696	NPC76047
Intermediate Similarity	0.7696	NPC44558
Intermediate Similarity	0.7696	NPC313304
Intermediate Similarity	0.7692	NPC208069
Intermediate Similarity	0.7688	NPC186113
Intermediate Similarity	0.7688	NPC321046
Intermediate Similarity	0.7688	NPC193749
Intermediate Similarity	0.7684	NPC324522
Intermediate Similarity	0.7684	NPC234497
Intermediate Similarity	0.7684	NPC225419
Intermediate Similarity	0.7684	NPC470341
Intermediate Similarity	0.7684	NPC472058
Intermediate Similarity	0.7684	NPC105414
Intermediate Similarity	0.768	NPC472387
Intermediate Similarity	0.768	NPC83331
Intermediate Similarity	0.768	NPC470334
Intermediate Similarity	0.7677	NPC473618
Intermediate Similarity	0.7676	NPC313299
Intermediate Similarity	0.7672	NPC280923
Intermediate Similarity	0.7668	NPC102028

Drug Structure

NPD6823 OpenBabel08211710072D 46 50 0 0 1 0 0 0 0 0999 V2000 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -5.1962 2.0000 0.0000 C 0 0 1 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 1 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 -1.7321 -0.0000 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 0.0000 -1.0000 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 -6.0622 1.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 1 1 6 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 2 0 0 0 0 14 23 1 0 0 0 0 14 28 1 6 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 1 0 0 0 17 37 1 0 0 0 0 17 38 1 1 0 0 0 18 22 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 6 0 0 0 24 32 2 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 6 1 6 0 0 0 27 35 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.21
ALogP	-4.0714
MLogP	3.22
XLogP	0.007
HDA	8
HBD	7
Rotatable Bonds	13
TPSA	195.78
RO5 Violation	1