NPASS drugs

Drug Information

Drug ID:	NPD6852
Drug Name:	Sch-34826
Molecular Formula:	C27H34N2O7
Canonical SMILES:	OC(=O)CCN=C([C@@H](NC(C(=O)OCC1COC(O1)(C)C)Cc1ccccc1)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)/t21?,22-,23?/m0/s1
Standard InCHIKey:	GWLFRMJMKXSMSR-KOENEWCDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6852

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	83
0.1-0.2	450
0.2-0.3	1387
0.3-0.4	6669
0.4-0.5	17217
0.5-0.6	4402
0.6-0.7	511
0.7-0.8	164
0.8-0.85	7
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	0.8271	NPC35996
Intermediate Similarity	0.8125	NPC209509
Intermediate Similarity	0.8112	NPC161069
Intermediate Similarity	0.8092	NPC169328
Intermediate Similarity	0.8088	NPC477937
Intermediate Similarity	0.8077	NPC197470
Intermediate Similarity	0.803	NPC310467
Intermediate Similarity	0.7969	NPC319579
Intermediate Similarity	0.7917	NPC269398
Intermediate Similarity	0.7917	NPC263493
Intermediate Similarity	0.7895	NPC237420
Intermediate Similarity	0.7895	NPC314992
Intermediate Similarity	0.7891	NPC138775
Intermediate Similarity	0.7883	NPC47667
Intermediate Similarity	0.7867	NPC122590
Intermediate Similarity	0.7846	NPC474584
Intermediate Similarity	0.7832	NPC127741
Intermediate Similarity	0.7823	NPC262077
Intermediate Similarity	0.7778	NPC470884
Intermediate Similarity	0.7778	NPC476133
Intermediate Similarity	0.7778	NPC178662
Intermediate Similarity	0.7778	NPC92784
Intermediate Similarity	0.7778	NPC477061
Intermediate Similarity	0.7778	NPC98424
Intermediate Similarity	0.7778	NPC45777
Intermediate Similarity	0.7769	NPC329011
Intermediate Similarity	0.7744	NPC2265
Intermediate Similarity	0.7721	NPC71684
Intermediate Similarity	0.7708	NPC471264
Intermediate Similarity	0.7708	NPC471265
Intermediate Similarity	0.7708	NPC68865
Intermediate Similarity	0.7667	NPC2501
Intermediate Similarity	0.7662	NPC297145
Intermediate Similarity	0.7662	NPC197743
Intermediate Similarity	0.7655	NPC132636
Intermediate Similarity	0.7651	NPC145113
Intermediate Similarity	0.7635	NPC5620
Intermediate Similarity	0.7635	NPC315266
Intermediate Similarity	0.7619	NPC139326
Intermediate Similarity	0.7619	NPC197682
Intermediate Similarity	0.76	NPC105717
Intermediate Similarity	0.76	NPC471821
Intermediate Similarity	0.76	NPC471820
Intermediate Similarity	0.7578	NPC67043
Intermediate Similarity	0.7568	NPC52748
Intermediate Similarity	0.7568	NPC476978
Intermediate Similarity	0.7564	NPC471527
Intermediate Similarity	0.7552	NPC246913
Intermediate Similarity	0.7551	NPC168113
Intermediate Similarity	0.7519	NPC327481
Intermediate Similarity	0.7518	NPC190663
Intermediate Similarity	0.7518	NPC80150
Intermediate Similarity	0.7517	NPC314835
Intermediate Similarity	0.75	NPC57976
Intermediate Similarity	0.75	NPC176226
Intermediate Similarity	0.75	NPC4974
Intermediate Similarity	0.7483	NPC239762
Intermediate Similarity	0.7483	NPC163392
Intermediate Similarity	0.7483	NPC268841
Intermediate Similarity	0.7483	NPC307357
Intermediate Similarity	0.7483	NPC46098
Intermediate Similarity	0.7467	NPC314114
Intermediate Similarity	0.7451	NPC162104
Intermediate Similarity	0.7447	NPC136453
Intermediate Similarity	0.7434	NPC129666
Intermediate Similarity	0.7422	NPC164859
Intermediate Similarity	0.7417	NPC329761
Intermediate Similarity	0.7417	NPC225648
Intermediate Similarity	0.7417	NPC135121
Intermediate Similarity	0.741	NPC160493
Intermediate Similarity	0.7403	NPC286551
Intermediate Similarity	0.7403	NPC473341
Intermediate Similarity	0.74	NPC201244
Intermediate Similarity	0.74	NPC477217
Intermediate Similarity	0.7394	NPC71933
Intermediate Similarity	0.7394	NPC239990
Intermediate Similarity	0.7394	NPC105114
Intermediate Similarity	0.7394	NPC152850
Intermediate Similarity	0.7394	NPC89923
Intermediate Similarity	0.7391	NPC478016
Intermediate Similarity	0.7391	NPC478014
Intermediate Similarity	0.7391	NPC478015
Intermediate Similarity	0.7389	NPC62104
Intermediate Similarity	0.7389	NPC1390
Intermediate Similarity	0.7386	NPC475168
Intermediate Similarity	0.7386	NPC7817
Intermediate Similarity	0.7376	NPC474847
Intermediate Similarity	0.7343	NPC473322
Intermediate Similarity	0.7317	NPC477462
Intermediate Similarity	0.7313	NPC273814
Intermediate Similarity	0.7299	NPC470545
Intermediate Similarity	0.7255	NPC240848
Intermediate Similarity	0.725	NPC471053
Intermediate Similarity	0.725	NPC471052
Intermediate Similarity	0.725	NPC471051
Intermediate Similarity	0.7248	NPC476259
Intermediate Similarity	0.7246	NPC470546
Intermediate Similarity	0.7244	NPC470902
Intermediate Similarity	0.7241	NPC157311
Intermediate Similarity	0.7234	NPC6975
Intermediate Similarity	0.7234	NPC476278
Intermediate Similarity	0.7226	NPC470544
Intermediate Similarity	0.7222	NPC111428
Intermediate Similarity	0.7219	NPC314388
Intermediate Similarity	0.7219	NPC315283
Intermediate Similarity	0.7211	NPC248283
Intermediate Similarity	0.7206	NPC33742
Intermediate Similarity	0.7205	NPC63931
Intermediate Similarity	0.7205	NPC210377
Intermediate Similarity	0.7205	NPC22883
Intermediate Similarity	0.7205	NPC5719
Intermediate Similarity	0.7205	NPC217804
Intermediate Similarity	0.72	NPC469426
Intermediate Similarity	0.72	NPC469427
Intermediate Similarity	0.7197	NPC469903
Intermediate Similarity	0.7192	NPC44805
Intermediate Similarity	0.7192	NPC8761
Intermediate Similarity	0.7188	NPC12730
Intermediate Similarity	0.7172	NPC325651
Intermediate Similarity	0.7172	NPC69496
Intermediate Similarity	0.7171	NPC316008
Intermediate Similarity	0.7171	NPC313867
Intermediate Similarity	0.7163	NPC252878
Intermediate Similarity	0.7163	NPC291027
Intermediate Similarity	0.7163	NPC317474
Intermediate Similarity	0.7163	NPC169485
Intermediate Similarity	0.7163	NPC213126
Intermediate Similarity	0.7163	NPC84281
Intermediate Similarity	0.716	NPC15068
Intermediate Similarity	0.7153	NPC199738
Intermediate Similarity	0.7153	NPC210950
Intermediate Similarity	0.7153	NPC319766
Intermediate Similarity	0.7143	NPC233910
Intermediate Similarity	0.7143	NPC476183
Intermediate Similarity	0.7143	NPC245836
Intermediate Similarity	0.7133	NPC101719
Intermediate Similarity	0.7132	NPC276949
Intermediate Similarity	0.7132	NPC35850
Intermediate Similarity	0.7124	NPC314358
Intermediate Similarity	0.7123	NPC255447
Intermediate Similarity	0.7117	NPC63040
Intermediate Similarity	0.7115	NPC300443
Intermediate Similarity	0.7114	NPC43755
Intermediate Similarity	0.7113	NPC474082
Intermediate Similarity	0.7113	NPC175726
Intermediate Similarity	0.7113	NPC46427
Intermediate Similarity	0.7108	NPC318930
Intermediate Similarity	0.7108	NPC26108
Intermediate Similarity	0.7108	NPC317362
Intermediate Similarity	0.7107	NPC324850
Intermediate Similarity	0.7092	NPC476184
Intermediate Similarity	0.7092	NPC202521
Intermediate Similarity	0.7092	NPC476281
Intermediate Similarity	0.7091	NPC89831
Intermediate Similarity	0.7083	NPC65310
Intermediate Similarity	0.7075	NPC246079
Intermediate Similarity	0.7075	NPC326966
Intermediate Similarity	0.7063	NPC222466
Intermediate Similarity	0.7031	NPC10781
Intermediate Similarity	0.7031	NPC122493
Intermediate Similarity	0.7031	NPC293628
Intermediate Similarity	0.7021	NPC476990
Intermediate Similarity	0.7021	NPC200964
Intermediate Similarity	0.7019	NPC469901
Intermediate Similarity	0.7019	NPC469902
Intermediate Similarity	0.7007	NPC130309
Intermediate Similarity	0.7006	NPC326407
Intermediate Similarity	0.7006	NPC471165
Intermediate Similarity	0.7006	NPC317725
Intermediate Similarity	0.7	NPC93343
Intermediate Similarity	0.7	NPC6570
Remote Similarity	0.6994	NPC94862
Remote Similarity	0.6977	NPC322598
Remote Similarity	0.6975	NPC73655
Remote Similarity	0.697	NPC88267
Remote Similarity	0.697	NPC113326
Remote Similarity	0.697	NPC224610
Remote Similarity	0.697	NPC194390
Remote Similarity	0.6946	NPC306804
Remote Similarity	0.6946	NPC248670
Remote Similarity	0.6946	NPC137627
Remote Similarity	0.6944	NPC476241
Remote Similarity	0.6944	NPC476260
Remote Similarity	0.6939	NPC200589
Remote Similarity	0.6928	NPC475204
Remote Similarity	0.6928	NPC475123
Remote Similarity	0.6928	NPC91953
Remote Similarity	0.6914	NPC61332
Remote Similarity	0.6914	NPC469243
Remote Similarity	0.6914	NPC240130
Remote Similarity	0.6913	NPC287401
Remote Similarity	0.6899	NPC324569
Remote Similarity	0.6897	NPC476179
Remote Similarity	0.6897	NPC476125
Remote Similarity	0.6879	NPC132771
Remote Similarity	0.6864	NPC50016
Remote Similarity	0.6863	NPC197921
Remote Similarity	0.6857	NPC14672
Remote Similarity	0.6857	NPC285926
Remote Similarity	0.6857	NPC315276

Drug Structure

NPD6852 OpenBabel08211710072D 39 41 0 0 1 0 0 0 0 0999 V2000 -1.5827 1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 2.9067 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 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3776 3.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3776 7.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 4.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 7.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 7.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 4.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 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 2.6456 3.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 7.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 5.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 21 36 1 0 0 0 0 22 15 1 6 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 3 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008205
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.24
ALogP	-1.4129
MLogP	3.44
XLogP	6.7
HDA	9
HBD	3
Rotatable Bonds	18
TPSA	126.68
RO5 Violation	2