NPASS drugs

Drug Information

Drug ID:	NPD6039
Drug Name:	Eprazinone
Molecular Formula:	C24H32N2O2.2ClH
Canonical SMILES:	CCOC(c1ccccc1)CN1CCN(CC1)CC(C(=O)c1ccccc1)C.Cl.Cl
Standard InCHI:	InChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H
Standard InCHIKey:	BPMQVOKMMQFZGV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD6039

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	118
0.1-0.2	732
0.2-0.3	2093
0.3-0.4	6271
0.4-0.5	8555
0.5-0.6	11462
0.6-0.7	1614
0.7-0.8	43
0.8-0.85	2
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	0.8308	NPC285394
Intermediate Similarity	0.8015	NPC26285
Intermediate Similarity	0.7857	NPC281104
Intermediate Similarity	0.7661	NPC167336
Intermediate Similarity	0.7623	NPC316797
Intermediate Similarity	0.7385	NPC128368
Intermediate Similarity	0.7344	NPC469636
Intermediate Similarity	0.7287	NPC24777
Intermediate Similarity	0.7273	NPC266425
Intermediate Similarity	0.7273	NPC474095
Intermediate Similarity	0.7222	NPC301943
Intermediate Similarity	0.7222	NPC474365
Intermediate Similarity	0.7214	NPC305717
Intermediate Similarity	0.7206	NPC473243
Intermediate Similarity	0.7203	NPC313663
Intermediate Similarity	0.72	NPC42211
Intermediate Similarity	0.7194	NPC472165
Intermediate Similarity	0.7154	NPC65855
Intermediate Similarity	0.7154	NPC158854
Intermediate Similarity	0.7154	NPC292758
Intermediate Similarity	0.712	NPC118343
Intermediate Similarity	0.712	NPC146351
Intermediate Similarity	0.7109	NPC269457
Intermediate Similarity	0.7099	NPC210089
Intermediate Similarity	0.7092	NPC239990
Intermediate Similarity	0.7092	NPC152850
Intermediate Similarity	0.7092	NPC89923
Intermediate Similarity	0.7092	NPC71933
Intermediate Similarity	0.7092	NPC105114
Intermediate Similarity	0.7075	NPC319645
Intermediate Similarity	0.707	NPC476443
Intermediate Similarity	0.707	NPC133817
Intermediate Similarity	0.7045	NPC82899
Intermediate Similarity	0.7045	NPC79496
Intermediate Similarity	0.7045	NPC270699
Intermediate Similarity	0.7042	NPC81092
Intermediate Similarity	0.7042	NPC103605
Intermediate Similarity	0.704	NPC78701
Intermediate Similarity	0.704	NPC35448
Intermediate Similarity	0.704	NPC225060
Intermediate Similarity	0.7029	NPC144547
Intermediate Similarity	0.7021	NPC65310
Intermediate Similarity	0.7021	NPC136453
Intermediate Similarity	0.702	NPC135121
Intermediate Similarity	0.7019	NPC471651
Remote Similarity	0.6984	NPC325497
Remote Similarity	0.6978	NPC169485
Remote Similarity	0.6978	NPC291027
Remote Similarity	0.6978	NPC213126
Remote Similarity	0.6978	NPC84281
Remote Similarity	0.6978	NPC317474
Remote Similarity	0.697	NPC305912
Remote Similarity	0.697	NPC474157
Remote Similarity	0.697	NPC1082
Remote Similarity	0.6963	NPC135730
Remote Similarity	0.696	NPC92754
Remote Similarity	0.696	NPC249912
Remote Similarity	0.696	NPC276775
Remote Similarity	0.6959	NPC471316
Remote Similarity	0.6957	NPC232958
Remote Similarity	0.6957	NPC289432
Remote Similarity	0.6957	NPC988
Remote Similarity	0.6948	NPC214239
Remote Similarity	0.6947	NPC265407
Remote Similarity	0.6947	NPC83628
Remote Similarity	0.6944	NPC157311
Remote Similarity	0.6943	NPC471649
Remote Similarity	0.694	NPC477411
Remote Similarity	0.694	NPC307651
Remote Similarity	0.694	NPC196075
Remote Similarity	0.6923	NPC469666
Remote Similarity	0.6917	NPC158282
Remote Similarity	0.6917	NPC269340
Remote Similarity	0.6906	NPC50872
Remote Similarity	0.6901	NPC275576
Remote Similarity	0.6899	NPC249067
Remote Similarity	0.6897	NPC257390
Remote Similarity	0.6897	NPC44805
Remote Similarity	0.6897	NPC8761
Remote Similarity	0.6894	NPC214067
Remote Similarity	0.6894	NPC93084
Remote Similarity	0.6894	NPC251854
Remote Similarity	0.6894	NPC196246
Remote Similarity	0.6889	NPC228936
Remote Similarity	0.6889	NPC210092
Remote Similarity	0.6887	NPC201244
Remote Similarity	0.6887	NPC477217
Remote Similarity	0.6883	NPC324081
Remote Similarity	0.6879	NPC307020
Remote Similarity	0.6875	NPC69496
Remote Similarity	0.6875	NPC476750
Remote Similarity	0.6871	NPC474855
Remote Similarity	0.6871	NPC273907
Remote Similarity	0.6871	NPC151706
Remote Similarity	0.6871	NPC49577
Remote Similarity	0.6871	NPC293377
Remote Similarity	0.6871	NPC475598
Remote Similarity	0.6871	NPC90194
Remote Similarity	0.6871	NPC76785
Remote Similarity	0.6871	NPC260045
Remote Similarity	0.6871	NPC79465
Remote Similarity	0.6871	NPC474811
Remote Similarity	0.6871	NPC474787
Remote Similarity	0.6871	NPC475318
Remote Similarity	0.6871	NPC9687
Remote Similarity	0.6871	NPC474858
Remote Similarity	0.6871	NPC118099
Remote Similarity	0.6871	NPC476102
Remote Similarity	0.6861	NPC469574
Remote Similarity	0.6861	NPC469954
Remote Similarity	0.6857	NPC160493
Remote Similarity	0.6857	NPC314329
Remote Similarity	0.6853	NPC169913
Remote Similarity	0.6853	NPC473220
Remote Similarity	0.6853	NPC470753
Remote Similarity	0.6849	NPC245836
Remote Similarity	0.6849	NPC233910
Remote Similarity	0.6846	NPC473418
Remote Similarity	0.6842	NPC476003
Remote Similarity	0.6838	NPC226093
Remote Similarity	0.6835	NPC77000
Remote Similarity	0.6835	NPC238861
Remote Similarity	0.6831	NPC295664
Remote Similarity	0.6831	NPC4974
Remote Similarity	0.6831	NPC474847
Remote Similarity	0.6818	NPC474364
Remote Similarity	0.6818	NPC17417
Remote Similarity	0.6818	NPC10251
Remote Similarity	0.6806	NPC165726
Remote Similarity	0.6806	NPC213969
Remote Similarity	0.6803	NPC474473
Remote Similarity	0.68	NPC130398
Remote Similarity	0.6797	NPC70624
Remote Similarity	0.6791	NPC212415
Remote Similarity	0.6783	NPC470765
Remote Similarity	0.6783	NPC476599
Remote Similarity	0.6781	NPC475478
Remote Similarity	0.6779	NPC316906
Remote Similarity	0.6768	NPC476749
Remote Similarity	0.6766	NPC329992
Remote Similarity	0.6765	NPC474408
Remote Similarity	0.6755	NPC161069
Remote Similarity	0.6753	NPC473541
Remote Similarity	0.6753	NPC189908
Remote Similarity	0.6753	NPC469978
Remote Similarity	0.6753	NPC9373
Remote Similarity	0.6752	NPC39431
Remote Similarity	0.6742	NPC56493
Remote Similarity	0.6741	NPC272524
Remote Similarity	0.6741	NPC161611
Remote Similarity	0.6741	NPC13784
Remote Similarity	0.6735	NPC472394
Remote Similarity	0.6718	NPC209632
Remote Similarity	0.6716	NPC167504
Remote Similarity	0.6715	NPC471616
Remote Similarity	0.6714	NPC190663
Remote Similarity	0.6712	NPC147561
Remote Similarity	0.6711	NPC127741
Remote Similarity	0.6693	NPC270654
Remote Similarity	0.6693	NPC289201
Remote Similarity	0.6691	NPC308744
Remote Similarity	0.6691	NPC153053
Remote Similarity	0.6691	NPC474363
Remote Similarity	0.6689	NPC472656
Remote Similarity	0.6687	NPC319320
Remote Similarity	0.6687	NPC287757
Remote Similarity	0.6667	NPC469437
Remote Similarity	0.6667	NPC119271
Remote Similarity	0.6667	NPC246079
Remote Similarity	0.6667	NPC228400
Remote Similarity	0.6667	NPC223873
Remote Similarity	0.6667	NPC209509
Remote Similarity	0.6667	NPC470278
Remote Similarity	0.6667	NPC214200
Remote Similarity	0.6647	NPC309692
Remote Similarity	0.6647	NPC476227
Remote Similarity	0.6646	NPC473502
Remote Similarity	0.6646	NPC68967
Remote Similarity	0.6644	NPC473360
Remote Similarity	0.6644	NPC329913
Remote Similarity	0.6644	NPC203486
Remote Similarity	0.6644	NPC153617
Remote Similarity	0.6644	NPC126516
Remote Similarity	0.6643	NPC35744
Remote Similarity	0.6643	NPC201284
Remote Similarity	0.6643	NPC51079
Remote Similarity	0.6642	NPC474685
Remote Similarity	0.6642	NPC174099
Remote Similarity	0.6641	NPC114594
Remote Similarity	0.6626	NPC158900
Remote Similarity	0.6623	NPC208170
Remote Similarity	0.6623	NPC216149
Remote Similarity	0.6623	NPC153007
Remote Similarity	0.6621	NPC218323
Remote Similarity	0.6621	NPC210950
Remote Similarity	0.6621	NPC199738
Remote Similarity	0.6619	NPC228318
Remote Similarity	0.6619	NPC470545
Remote Similarity	0.6618	NPC474176
Remote Similarity	0.6617	NPC470391

Drug Structure

NPD6039 OpenBabel08211708292D 30 30 0 0 1 0 0 0 0 0999 V2000 10.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -4.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 20 1 0 0 0 0 3 28 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08990
ChEMBL	CHEMBL1885437
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07902
PubChem CID
ChEBI	82716
CAS Number	10402-90-1

Drug Properties

Molecular Weight	380.25
ALogP	0.2752
MLogP	3.66
XLogP	5.728
HDA	4
HBD	0
Rotatable Bonds	11
TPSA	32.78
RO5 Violation	1