NPASS drugs

Drug Information

Drug ID:	NPD3867
Drug Name:	T-2000
Molecular Formula:	C20H20N2O5
Canonical SMILES:	COCN1C(=O)N(COC)C(=O)C(C1=O)(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C20H20N2O5/c1-26-13-21-17(23)20(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(24)22(14-27-2)19(21)25/h3-12H,13-14H2,1-2H3
Standard InCHIKey:	RRFBTKHQZRCRSS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3867

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	92
0.1-0.2	872
0.2-0.3	3203
0.3-0.4	12064
0.4-0.5	12874
0.5-0.6	1603
0.6-0.7	175
0.7-0.8	7
0.8-0.85	0
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	0.7807	NPC473418
Intermediate Similarity	0.7387	NPC71140
Intermediate Similarity	0.735	NPC167336
Intermediate Similarity	0.7288	NPC45033
Intermediate Similarity	0.7107	NPC158854
Intermediate Similarity	0.704	NPC473573
Intermediate Similarity	0.7018	NPC256452
Remote Similarity	0.6786	NPC469560
Remote Similarity	0.6769	NPC27833
Remote Similarity	0.6767	NPC79698
Remote Similarity	0.6763	NPC471123
Remote Similarity	0.6744	NPC220698
Remote Similarity	0.6721	NPC473498
Remote Similarity	0.6716	NPC136453
Remote Similarity	0.6696	NPC17497
Remote Similarity	0.6696	NPC305602
Remote Similarity	0.6667	NPC55529
Remote Similarity	0.6667	NPC329375
Remote Similarity	0.6667	NPC105114
Remote Similarity	0.6667	NPC152850
Remote Similarity	0.6667	NPC239990
Remote Similarity	0.6667	NPC89923
Remote Similarity	0.6667	NPC71933
Remote Similarity	0.6641	NPC302169
Remote Similarity	0.6622	NPC66936
Remote Similarity	0.6596	NPC316906
Remote Similarity	0.6574	NPC272260
Remote Similarity	0.6562	NPC33742
Remote Similarity	0.6538	NPC470545
Remote Similarity	0.6522	NPC126458
Remote Similarity	0.6522	NPC157311
Remote Similarity	0.6489	NPC470546
Remote Similarity	0.6484	NPC276949
Remote Similarity	0.6484	NPC35850
Remote Similarity	0.6475	NPC473962
Remote Similarity	0.6475	NPC8761
Remote Similarity	0.6475	NPC257390
Remote Similarity	0.6475	NPC44805
Remote Similarity	0.6466	NPC470926
Remote Similarity	0.6462	NPC470544
Remote Similarity	0.6449	NPC179224
Remote Similarity	0.6444	NPC285394
Remote Similarity	0.6443	NPC473329
Remote Similarity	0.6434	NPC246904
Remote Similarity	0.6429	NPC313663
Remote Similarity	0.6417	NPC322598
Remote Similarity	0.641	NPC473661
Remote Similarity	0.6389	NPC9796
Remote Similarity	0.6377	NPC473322
Remote Similarity	0.6377	NPC111428
Remote Similarity	0.6371	NPC143516
Remote Similarity	0.6364	NPC276085
Remote Similarity	0.6356	NPC474974
Remote Similarity	0.6345	NPC161069
Remote Similarity	0.6343	NPC314192
Remote Similarity	0.6339	NPC474088
Remote Similarity	0.6325	NPC125226
Remote Similarity	0.632	NPC474973
Remote Similarity	0.632	NPC130898
Remote Similarity	0.632	NPC474804
Remote Similarity	0.6299	NPC222029
Remote Similarity	0.6296	NPC84281
Remote Similarity	0.6296	NPC317474
Remote Similarity	0.6296	NPC169485
Remote Similarity	0.6296	NPC291027
Remote Similarity	0.6296	NPC213126
Remote Similarity	0.6293	NPC231591
Remote Similarity	0.6293	NPC298115
Remote Similarity	0.6286	NPC120251
Remote Similarity	0.6286	NPC255447
Remote Similarity	0.6271	NPC59677
Remote Similarity	0.6269	NPC200964
Remote Similarity	0.6261	NPC69057
Remote Similarity	0.625	NPC230068
Remote Similarity	0.625	NPC117032
Remote Similarity	0.623	NPC476042
Remote Similarity	0.623	NPC221825
Remote Similarity	0.6224	NPC473360
Remote Similarity	0.6222	NPC71684
Remote Similarity	0.622	NPC473676
Remote Similarity	0.6216	NPC477703
Remote Similarity	0.6214	NPC200589
Remote Similarity	0.6212	NPC285926
Remote Similarity	0.6212	NPC14672
Remote Similarity	0.6212	NPC315276
Remote Similarity	0.621	NPC472691
Remote Similarity	0.621	NPC475939
Remote Similarity	0.621	NPC474866
Remote Similarity	0.621	NPC471829
Remote Similarity	0.6204	NPC222466
Remote Similarity	0.6198	NPC103048
Remote Similarity	0.6198	NPC226041
Remote Similarity	0.6198	NPC472258
Remote Similarity	0.6198	NPC239185
Remote Similarity	0.6195	NPC273758
Remote Similarity	0.6194	NPC226143
Remote Similarity	0.6194	NPC113946
Remote Similarity	0.6174	NPC138775
Remote Similarity	0.6159	NPC101719
Remote Similarity	0.6154	NPC266425
Remote Similarity	0.6154	NPC9822
Remote Similarity	0.6154	NPC474473
Remote Similarity	0.6148	NPC134882
Remote Similarity	0.6143	NPC81092
Remote Similarity	0.6143	NPC103605
Remote Similarity	0.6143	NPC469666
Remote Similarity	0.6126	NPC151405
Remote Similarity	0.6126	NPC139901
Remote Similarity	0.6116	NPC185208
Remote Similarity	0.6116	NPC219573
Remote Similarity	0.6111	NPC90194
Remote Similarity	0.6111	NPC475598
Remote Similarity	0.6111	NPC76785
Remote Similarity	0.6111	NPC273907
Remote Similarity	0.6111	NPC475318
Remote Similarity	0.6111	NPC49577
Remote Similarity	0.6111	NPC474855
Remote Similarity	0.6111	NPC151706
Remote Similarity	0.6111	NPC9687
Remote Similarity	0.6111	NPC260045
Remote Similarity	0.6111	NPC293377
Remote Similarity	0.6111	NPC118099
Remote Similarity	0.6111	NPC474787
Remote Similarity	0.6111	NPC79465
Remote Similarity	0.6111	NPC476102
Remote Similarity	0.6111	NPC476198
Remote Similarity	0.6111	NPC474811
Remote Similarity	0.6111	NPC242269
Remote Similarity	0.6107	NPC314114
Remote Similarity	0.6099	NPC69496
Remote Similarity	0.6091	NPC298023
Remote Similarity	0.6077	NPC475013
Remote Similarity	0.6076	NPC472120
Remote Similarity	0.6076	NPC472101
Remote Similarity	0.6071	NPC95868
Remote Similarity	0.6071	NPC157055
Remote Similarity	0.6066	NPC265220
Remote Similarity	0.6063	NPC472699
Remote Similarity	0.6063	NPC471447
Remote Similarity	0.6063	NPC472700
Remote Similarity	0.6054	NPC150712
Remote Similarity	0.6054	NPC130251
Remote Similarity	0.6053	NPC109787
Remote Similarity	0.6053	NPC104070
Remote Similarity	0.6051	NPC471122
Remote Similarity	0.6049	NPC355
Remote Similarity	0.6048	NPC109514
Remote Similarity	0.6048	NPC476993
Remote Similarity	0.6047	NPC292758
Remote Similarity	0.6047	NPC65855
Remote Similarity	0.6043	NPC474847
Remote Similarity	0.604	NPC209509
Remote Similarity	0.6036	NPC103488
Remote Similarity	0.6033	NPC329430
Remote Similarity	0.6032	NPC275467
Remote Similarity	0.6028	NPC165726
Remote Similarity	0.6028	NPC213969
Remote Similarity	0.6027	NPC132636
Remote Similarity	0.6019	NPC285679
Remote Similarity	0.6018	NPC12936
Remote Similarity	0.6018	NPC273033
Remote Similarity	0.6016	NPC49994
Remote Similarity	0.6016	NPC472696
Remote Similarity	0.6016	NPC472695
Remote Similarity	0.6016	NPC470007
Remote Similarity	0.6016	NPC472683
Remote Similarity	0.6016	NPC75724
Remote Similarity	0.6016	NPC472701
Remote Similarity	0.6014	NPC197682
Remote Similarity	0.6014	NPC186284
Remote Similarity	0.6014	NPC22082
Remote Similarity	0.6014	NPC474082
Remote Similarity	0.6014	NPC6975
Remote Similarity	0.6014	NPC175726
Remote Similarity	0.6013	NPC225319
Remote Similarity	0.6	NPC472106
Remote Similarity	0.6	NPC239854
Remote Similarity	0.6	NPC319579
Remote Similarity	0.6	NPC323420
Remote Similarity	0.6	NPC119326
Remote Similarity	0.6	NPC471124
Remote Similarity	0.6	NPC300299
Remote Similarity	0.5985	NPC257490
Remote Similarity	0.5985	NPC476048
Remote Similarity	0.5984	NPC12695
Remote Similarity	0.5975	NPC472117
Remote Similarity	0.5973	NPC475128
Remote Similarity	0.5972	NPC233910
Remote Similarity	0.5972	NPC245836
Remote Similarity	0.597	NPC239357
Remote Similarity	0.5969	NPC470252
Remote Similarity	0.5966	NPC67585
Remote Similarity	0.5966	NPC303967
Remote Similarity	0.5966	NPC110420
Remote Similarity	0.5966	NPC19256
Remote Similarity	0.5966	NPC58872
Remote Similarity	0.5963	NPC279527
Remote Similarity	0.5963	NPC214960
Remote Similarity	0.5963	NPC208075
Remote Similarity	0.5952	NPC471317

Drug Structure

NPD3867 OpenBabel08211704332D 27 29 0 0 0 0 0 0 0 0999 V2000 0.9667 3.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -1.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 2.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 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 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 26 1 0 0 0 0 14 22 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007296
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.14
ALogP	-1.3371
MLogP	2.89
XLogP	5.287
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	76.15
RO5 Violation	1