NPASS drugs

Drug Information

Drug ID:	NPD6593
Drug Name:
Molecular Formula:	C26H30N4O4
Canonical SMILES:	OC(=Nc1ccc(cc1)N1CCOCC1)c1cc(=O)c2c(o1)c(ccc2C)N1CCN(CC1)C([3H])([3H])[3H]
Standard InCHI:	InChI=1S/C26H30N4O4/c1-18-3-8-21(30-11-9-28(2)10-12-30)25-24(18)22(31)17-23(34-25)26(32)27-19-4-6-20(7-5-19)29-13-15-33-16-14-29/h3-8,17H,9-16H2,1-2H3,(H,27,32)/i2T3
Standard InCHIKey:	JKPWOPNZKYPRPZ-BHTRQJOGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6593

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	251
0.1-0.2	1310
0.2-0.3	5351
0.3-0.4	7234
0.4-0.5	5583
0.5-0.6	10152
0.6-0.7	1001
0.7-0.8	8
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	0.7441	NPC330683
Intermediate Similarity	0.7441	NPC329567
Intermediate Similarity	0.7228	NPC313886
Intermediate Similarity	0.7143	NPC285254
Intermediate Similarity	0.711	NPC30749
Intermediate Similarity	0.7105	NPC329631
Intermediate Similarity	0.7062	NPC317727
Intermediate Similarity	0.7035	NPC13249
Remote Similarity	0.6995	NPC214368
Remote Similarity	0.6991	NPC478075
Remote Similarity	0.6986	NPC305542
Remote Similarity	0.6942	NPC262725
Remote Similarity	0.6912	NPC308943
Remote Similarity	0.6906	NPC134702
Remote Similarity	0.6898	NPC133156
Remote Similarity	0.6898	NPC473422
Remote Similarity	0.6895	NPC25961
Remote Similarity	0.6889	NPC118189
Remote Similarity	0.6889	NPC7560
Remote Similarity	0.6888	NPC93653
Remote Similarity	0.6854	NPC17677
Remote Similarity	0.6847	NPC176113
Remote Similarity	0.6847	NPC315631
Remote Similarity	0.6844	NPC469439
Remote Similarity	0.684	NPC470023
Remote Similarity	0.6837	NPC301163
Remote Similarity	0.6835	NPC212123
Remote Similarity	0.6835	NPC208522
Remote Similarity	0.6833	NPC116178
Remote Similarity	0.683	NPC182853
Remote Similarity	0.6828	NPC94842
Remote Similarity	0.6827	NPC21425
Remote Similarity	0.6824	NPC313720
Remote Similarity	0.6824	NPC17160
Remote Similarity	0.6822	NPC72905
Remote Similarity	0.6816	NPC478048
Remote Similarity	0.6808	NPC470021
Remote Similarity	0.6804	NPC100573
Remote Similarity	0.6804	NPC207873
Remote Similarity	0.6802	NPC268223
Remote Similarity	0.6802	NPC217903
Remote Similarity	0.6802	NPC114468
Remote Similarity	0.6786	NPC328856
Remote Similarity	0.6786	NPC478046
Remote Similarity	0.6786	NPC314914
Remote Similarity	0.6786	NPC180210
Remote Similarity	0.6786	NPC478047
Remote Similarity	0.6786	NPC321226
Remote Similarity	0.6781	NPC160113
Remote Similarity	0.6781	NPC476220
Remote Similarity	0.678	NPC222524
Remote Similarity	0.6779	NPC276674
Remote Similarity	0.6779	NPC116007
Remote Similarity	0.6779	NPC33902
Remote Similarity	0.6776	NPC112937
Remote Similarity	0.6774	NPC227824
Remote Similarity	0.6771	NPC148391
Remote Similarity	0.6771	NPC2905
Remote Similarity	0.6771	NPC298449
Remote Similarity	0.6769	NPC470018
Remote Similarity	0.6767	NPC49547
Remote Similarity	0.6756	NPC316368
Remote Similarity	0.6756	NPC284236
Remote Similarity	0.6752	NPC154922
Remote Similarity	0.675	NPC314861
Remote Similarity	0.6748	NPC472163
Remote Similarity	0.6745	NPC78284
Remote Similarity	0.6741	NPC234772
Remote Similarity	0.674	NPC76478
Remote Similarity	0.6739	NPC74575
Remote Similarity	0.6737	NPC41501
Remote Similarity	0.6733	NPC471648
Remote Similarity	0.6733	NPC112336
Remote Similarity	0.6733	NPC474814
Remote Similarity	0.6732	NPC474815
Remote Similarity	0.6728	NPC15987
Remote Similarity	0.6726	NPC321166
Remote Similarity	0.6723	NPC142385
Remote Similarity	0.6714	NPC320088
Remote Similarity	0.6712	NPC220337
Remote Similarity	0.6712	NPC218303
Remote Similarity	0.6712	NPC471532
Remote Similarity	0.6711	NPC216612
Remote Similarity	0.6699	NPC85613
Remote Similarity	0.6698	NPC234933
Remote Similarity	0.6697	NPC207971
Remote Similarity	0.6696	NPC55470
Remote Similarity	0.6696	NPC316297
Remote Similarity	0.6696	NPC170101
Remote Similarity	0.6696	NPC314817
Remote Similarity	0.6696	NPC66191
Remote Similarity	0.6694	NPC137353
Remote Similarity	0.6694	NPC132385
Remote Similarity	0.6683	NPC199737
Remote Similarity	0.6683	NPC57105
Remote Similarity	0.6683	NPC285941
Remote Similarity	0.6682	NPC222561
Remote Similarity	0.6682	NPC198160
Remote Similarity	0.6682	NPC471489
Remote Similarity	0.668	NPC270515
Remote Similarity	0.6667	NPC304837
Remote Similarity	0.6667	NPC476258
Remote Similarity	0.6667	NPC133817
Remote Similarity	0.6667	NPC476443
Remote Similarity	0.6667	NPC471531
Remote Similarity	0.6667	NPC474366
Remote Similarity	0.6653	NPC291609
Remote Similarity	0.6653	NPC317567
Remote Similarity	0.6652	NPC90185
Remote Similarity	0.6651	NPC24228
Remote Similarity	0.6639	NPC475844
Remote Similarity	0.6637	NPC295479
Remote Similarity	0.6637	NPC220241
Remote Similarity	0.6634	NPC8467
Remote Similarity	0.6633	NPC231862
Remote Similarity	0.6619	NPC83511
Remote Similarity	0.6612	NPC478045
Remote Similarity	0.6611	NPC113455
Remote Similarity	0.6611	NPC124300
Remote Similarity	0.661	NPC470017
Remote Similarity	0.6609	NPC322482
Remote Similarity	0.6608	NPC195120
Remote Similarity	0.6608	NPC87560
Remote Similarity	0.6607	NPC38237
Remote Similarity	0.6607	NPC474428
Remote Similarity	0.6606	NPC316164
Remote Similarity	0.6605	NPC477258
Remote Similarity	0.6605	NPC108847
Remote Similarity	0.6602	NPC127082
Remote Similarity	0.6598	NPC310618
Remote Similarity	0.6594	NPC329830
Remote Similarity	0.6591	NPC268077
Remote Similarity	0.6591	NPC313112
Remote Similarity	0.6591	NPC301292
Remote Similarity	0.6587	NPC190461
Remote Similarity	0.6582	NPC472061
Remote Similarity	0.6582	NPC470022
Remote Similarity	0.6579	NPC288110
Remote Similarity	0.6579	NPC222046
Remote Similarity	0.6578	NPC232225
Remote Similarity	0.6575	NPC311357
Remote Similarity	0.6574	NPC478049
Remote Similarity	0.6574	NPC314948
Remote Similarity	0.6573	NPC1820
Remote Similarity	0.6573	NPC28510
Remote Similarity	0.6565	NPC251071
Remote Similarity	0.6561	NPC314946
Remote Similarity	0.656	NPC138830
Remote Similarity	0.6557	NPC477998
Remote Similarity	0.6557	NPC169387
Remote Similarity	0.6557	NPC477259
Remote Similarity	0.6555	NPC27887
Remote Similarity	0.6552	NPC476436
Remote Similarity	0.655	NPC157983
Remote Similarity	0.655	NPC118154
Remote Similarity	0.6544	NPC71124
Remote Similarity	0.6544	NPC193906
Remote Similarity	0.6544	NPC23080
Remote Similarity	0.6542	NPC114039
Remote Similarity	0.6542	NPC206109
Remote Similarity	0.6538	NPC5167
Remote Similarity	0.6529	NPC120239
Remote Similarity	0.6526	NPC469437
Remote Similarity	0.6526	NPC208890
Remote Similarity	0.6518	NPC470020
Remote Similarity	0.6514	NPC5374
Remote Similarity	0.6511	NPC227033
Remote Similarity	0.6507	NPC327005
Remote Similarity	0.6504	NPC324361
Remote Similarity	0.6502	NPC127362
Remote Similarity	0.6498	NPC472191
Remote Similarity	0.6496	NPC274640
Remote Similarity	0.6495	NPC9373
Remote Similarity	0.6493	NPC315542
Remote Similarity	0.6486	NPC195787
Remote Similarity	0.6486	NPC246140
Remote Similarity	0.6485	NPC204867
Remote Similarity	0.6481	NPC198401
Remote Similarity	0.6479	NPC477186
Remote Similarity	0.6478	NPC128115
Remote Similarity	0.6478	NPC225279
Remote Similarity	0.6476	NPC314659
Remote Similarity	0.6473	NPC471743
Remote Similarity	0.6473	NPC469451
Remote Similarity	0.6471	NPC473460
Remote Similarity	0.6468	NPC70290
Remote Similarity	0.6468	NPC46744
Remote Similarity	0.6468	NPC73020
Remote Similarity	0.6468	NPC14622
Remote Similarity	0.6468	NPC124302
Remote Similarity	0.6468	NPC215098
Remote Similarity	0.6468	NPC83019
Remote Similarity	0.6466	NPC129897
Remote Similarity	0.6465	NPC226708
Remote Similarity	0.6462	NPC87391
Remote Similarity	0.646	NPC470481
Remote Similarity	0.646	NPC470482
Remote Similarity	0.646	NPC127996
Remote Similarity	0.6457	NPC314596
Remote Similarity	0.6456	NPC185031

Drug Structure

NPD6593 OpenBabel08211710072D 38 42 0 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 -2.5981 -0.5000 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 -2.5981 2.5000 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 -0.0000 -2.0000 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 -0.8660 -1.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 7.7942 2.5000 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 -2.2321 4.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 8 2 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 2 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 33 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 31 2 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 3 0 0 0 26 32 1 0 0 0 0 32 38 1 0 0 0 0 M ISO 3 35 3 36 3 37 3 M END $$$$

External Identifiers

TTD	DIB010224
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25067576
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.23
ALogP	0.1374
MLogP	3.44
XLogP	3.208
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	77.84
RO5 Violation	0