NPASS drugs

Drug Information

Drug ID:	NPD3751
Drug Name:	Sch-49209
Molecular Formula:	C20H12O7
Canonical SMILES:	O=C1C=C[C@@H]([C@]23[C@]1(O2)C1(Oc2cccc4c2c(O1)ccc4)[C@@H]1O[C@@H]1C3=O)O
Standard InCHI:	InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15,17,21H/t12-,15+,17+,18-,19-/m0/s1
Standard InCHIKey:	HYDQYYPALJMCCU-MUKCLNALSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3751

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	349
0.1-0.2	1311
0.2-0.3	2524
0.3-0.4	5737
0.4-0.5	6800
0.5-0.6	3815
0.6-0.7	4824
0.7-0.8	5075
0.8-0.85	437
0.85-0.9	10
0.9-0.95	6
0.95-1	2

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	0.9936	NPC175082
High Similarity	0.9686	NPC472150
High Similarity	0.9437	NPC120677
High Similarity	0.9437	NPC74371
High Similarity	0.9379	NPC75944
High Similarity	0.9325	NPC472152
High Similarity	0.9313	NPC472153
High Similarity	0.9308	NPC472156
High Similarity	0.8976	NPC137460
High Similarity	0.8909	NPC11608
High Similarity	0.8909	NPC297404
High Similarity	0.8834	NPC193749
High Similarity	0.8802	NPC103633
High Similarity	0.8727	NPC73148
High Similarity	0.872	NPC183402
High Similarity	0.8671	NPC288531
High Similarity	0.8553	NPC97662
High Similarity	0.8503	NPC316457
Intermediate Similarity	0.8491	NPC173630
Intermediate Similarity	0.8491	NPC472154
Intermediate Similarity	0.8483	NPC314672
Intermediate Similarity	0.8481	NPC133585
Intermediate Similarity	0.8421	NPC222455
Intermediate Similarity	0.8391	NPC272656
Intermediate Similarity	0.8382	NPC470438
Intermediate Similarity	0.8365	NPC197461
Intermediate Similarity	0.8353	NPC472049
Intermediate Similarity	0.8352	NPC208069
Intermediate Similarity	0.8333	NPC3718
Intermediate Similarity	0.8323	NPC477833
Intermediate Similarity	0.8313	NPC151704
Intermediate Similarity	0.8313	NPC472155
Intermediate Similarity	0.8313	NPC257404
Intermediate Similarity	0.8295	NPC277710
Intermediate Similarity	0.8295	NPC153578
Intermediate Similarity	0.8295	NPC114257
Intermediate Similarity	0.8295	NPC299149
Intermediate Similarity	0.8286	NPC61904
Intermediate Similarity	0.8286	NPC475246
Intermediate Similarity	0.8286	NPC144097
Intermediate Similarity	0.8284	NPC478134
Intermediate Similarity	0.8276	NPC154986
Intermediate Similarity	0.8276	NPC85368
Intermediate Similarity	0.8274	NPC231475
Intermediate Similarity	0.8274	NPC57072
Intermediate Similarity	0.8261	NPC271076
Intermediate Similarity	0.8249	NPC6709
Intermediate Similarity	0.8249	NPC315221
Intermediate Similarity	0.8246	NPC329647
Intermediate Similarity	0.8246	NPC280923
Intermediate Similarity	0.8246	NPC470735
Intermediate Similarity	0.8242	NPC314020
Intermediate Similarity	0.8239	NPC37668
Intermediate Similarity	0.8239	NPC253521
Intermediate Similarity	0.8239	NPC113836
Intermediate Similarity	0.8239	NPC35167
Intermediate Similarity	0.8229	NPC214621
Intermediate Similarity	0.8229	NPC186800
Intermediate Similarity	0.8229	NPC34267
Intermediate Similarity	0.8229	NPC81042
Intermediate Similarity	0.8229	NPC470667
Intermediate Similarity	0.8229	NPC223426
Intermediate Similarity	0.8218	NPC271385
Intermediate Similarity	0.8218	NPC111536
Intermediate Similarity	0.8218	NPC30432
Intermediate Similarity	0.8218	NPC76128
Intermediate Similarity	0.8218	NPC5029
Intermediate Similarity	0.8208	NPC217378
Intermediate Similarity	0.8202	NPC36138
Intermediate Similarity	0.8202	NPC313452
Intermediate Similarity	0.8198	NPC308404
Intermediate Similarity	0.8198	NPC281131
Intermediate Similarity	0.8198	NPC276222
Intermediate Similarity	0.8198	NPC274618
Intermediate Similarity	0.8198	NPC145038
Intermediate Similarity	0.8198	NPC179950
Intermediate Similarity	0.8198	NPC118284
Intermediate Similarity	0.8198	NPC253662
Intermediate Similarity	0.8198	NPC56077
Intermediate Similarity	0.8198	NPC477517
Intermediate Similarity	0.8198	NPC88789
Intermediate Similarity	0.8192	NPC244903
Intermediate Similarity	0.8182	NPC475233
Intermediate Similarity	0.8182	NPC470949
Intermediate Similarity	0.8182	NPC8573
Intermediate Similarity	0.8182	NPC46958
Intermediate Similarity	0.8182	NPC156635
Intermediate Similarity	0.8182	NPC65563
Intermediate Similarity	0.8177	NPC201814
Intermediate Similarity	0.8176	NPC478222
Intermediate Similarity	0.8176	NPC470125
Intermediate Similarity	0.8176	NPC193920
Intermediate Similarity	0.8171	NPC470335
Intermediate Similarity	0.8171	NPC169977
Intermediate Similarity	0.8171	NPC21666
Intermediate Similarity	0.8171	NPC45522
Intermediate Similarity	0.8171	NPC24043
Intermediate Similarity	0.8171	NPC470336
Intermediate Similarity	0.8171	NPC101026
Intermediate Similarity	0.8171	NPC42773
Intermediate Similarity	0.8161	NPC259896
Intermediate Similarity	0.8161	NPC235260
Intermediate Similarity	0.8161	NPC472160
Intermediate Similarity	0.8161	NPC72249
Intermediate Similarity	0.8161	NPC280385
Intermediate Similarity	0.8161	NPC282987
Intermediate Similarity	0.8161	NPC136042
Intermediate Similarity	0.8161	NPC95866
Intermediate Similarity	0.8161	NPC245014
Intermediate Similarity	0.8161	NPC156869
Intermediate Similarity	0.8161	NPC255157
Intermediate Similarity	0.8161	NPC67326
Intermediate Similarity	0.8161	NPC20505
Intermediate Similarity	0.8161	NPC29958
Intermediate Similarity	0.8161	NPC155763
Intermediate Similarity	0.8161	NPC254855
Intermediate Similarity	0.8161	NPC84265
Intermediate Similarity	0.8161	NPC206123
Intermediate Similarity	0.816	NPC206579
Intermediate Similarity	0.816	NPC11800
Intermediate Similarity	0.8156	NPC231254
Intermediate Similarity	0.8156	NPC470416
Intermediate Similarity	0.815	NPC173637
Intermediate Similarity	0.815	NPC150131
Intermediate Similarity	0.815	NPC149244
Intermediate Similarity	0.815	NPC52550
Intermediate Similarity	0.815	NPC48640
Intermediate Similarity	0.815	NPC84362
Intermediate Similarity	0.815	NPC127546
Intermediate Similarity	0.815	NPC223424
Intermediate Similarity	0.815	NPC42892
Intermediate Similarity	0.815	NPC160156
Intermediate Similarity	0.815	NPC92565
Intermediate Similarity	0.815	NPC317489
Intermediate Similarity	0.8146	NPC477860
Intermediate Similarity	0.8146	NPC475161
Intermediate Similarity	0.8146	NPC170203
Intermediate Similarity	0.8144	NPC203080
Intermediate Similarity	0.814	NPC19388
Intermediate Similarity	0.814	NPC205824
Intermediate Similarity	0.814	NPC277205
Intermediate Similarity	0.814	NPC129264
Intermediate Similarity	0.814	NPC240431
Intermediate Similarity	0.814	NPC19240
Intermediate Similarity	0.814	NPC85751
Intermediate Similarity	0.814	NPC234052
Intermediate Similarity	0.814	NPC55786
Intermediate Similarity	0.8136	NPC217387
Intermediate Similarity	0.8136	NPC67302
Intermediate Similarity	0.8136	NPC477683
Intermediate Similarity	0.8136	NPC477895
Intermediate Similarity	0.8136	NPC470334
Intermediate Similarity	0.8136	NPC267680
Intermediate Similarity	0.8136	NPC477682
Intermediate Similarity	0.8136	NPC47191
Intermediate Similarity	0.8136	NPC139571
Intermediate Similarity	0.8136	NPC217520
Intermediate Similarity	0.8136	NPC293626
Intermediate Similarity	0.8136	NPC196127
Intermediate Similarity	0.8136	NPC258044
Intermediate Similarity	0.8129	NPC478229
Intermediate Similarity	0.8129	NPC101116
Intermediate Similarity	0.8129	NPC212099
Intermediate Similarity	0.8125	NPC101191
Intermediate Similarity	0.8125	NPC68381
Intermediate Similarity	0.8125	NPC253685
Intermediate Similarity	0.8125	NPC49344
Intermediate Similarity	0.8125	NPC264735
Intermediate Similarity	0.8125	NPC210094
Intermediate Similarity	0.8125	NPC135277
Intermediate Similarity	0.8125	NPC146803
Intermediate Similarity	0.8125	NPC43211
Intermediate Similarity	0.8125	NPC237435
Intermediate Similarity	0.8125	NPC115760
Intermediate Similarity	0.8122	NPC205721
Intermediate Similarity	0.8118	NPC470405
Intermediate Similarity	0.8118	NPC304741
Intermediate Similarity	0.8118	NPC471079
Intermediate Similarity	0.8114	NPC26230
Intermediate Similarity	0.8114	NPC175107
Intermediate Similarity	0.8114	NPC155877
Intermediate Similarity	0.8114	NPC294501
Intermediate Similarity	0.8114	NPC60735
Intermediate Similarity	0.8114	NPC176740
Intermediate Similarity	0.8114	NPC473113
Intermediate Similarity	0.8114	NPC476405
Intermediate Similarity	0.8114	NPC134532
Intermediate Similarity	0.8114	NPC190003
Intermediate Similarity	0.8114	NPC203259
Intermediate Similarity	0.8114	NPC471725
Intermediate Similarity	0.8114	NPC471748
Intermediate Similarity	0.8114	NPC260263
Intermediate Similarity	0.8114	NPC33054
Intermediate Similarity	0.8114	NPC245452
Intermediate Similarity	0.8114	NPC117260
Intermediate Similarity	0.8111	NPC87583
Intermediate Similarity	0.8107	NPC133671
Intermediate Similarity	0.8107	NPC474401
Intermediate Similarity	0.8107	NPC54802
Intermediate Similarity	0.8107	NPC135391

Drug Structure

NPD3751 OpenBabel08211704332D 28 34 0 0 1 0 0 0 0 0999 V2000 0.8228 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -2.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8182 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.5165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4722 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -0.9742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6623 0.9159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8353 0.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8182 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 0.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -1.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -1.4243 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 -0.8524 1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 2.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 6 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 6 0 0 0 18 27 1 0 0 0 0 19 13 1 1 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012920
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.06
ALogP	-2.0509
MLogP	2.89
XLogP	0.454
HDA	5
HBD	1
Rotatable Bonds	1
TPSA	97.89
RO5 Violation	0