NPASS drugs

Drug Information

Drug ID:	NPD6621
Drug Name:
Molecular Formula:	C26H32N2O5
Canonical SMILES:	COc1cc2oc(=O)c(c(c2cc1OCCCN1CCN(CC1)c1ccccc1OC)C)C
Standard InCHI:	InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3
Standard InCHIKey:	FQELZLMTAPJJOL-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6621

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	1338
0.2-0.3	5292
0.3-0.4	7455
0.4-0.5	4084
0.5-0.6	8281
0.6-0.7	4017
0.7-0.8	172
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	0.7739	NPC473660
Intermediate Similarity	0.7707	NPC268223
Intermediate Similarity	0.7692	NPC329640
Intermediate Similarity	0.7676	NPC474858
Intermediate Similarity	0.7606	NPC13249
Intermediate Similarity	0.756	NPC134702
Intermediate Similarity	0.7513	NPC471825
Intermediate Similarity	0.75	NPC148391
Intermediate Similarity	0.7488	NPC118154
Intermediate Similarity	0.7488	NPC157983
Intermediate Similarity	0.7487	NPC293093
Intermediate Similarity	0.7487	NPC329717
Intermediate Similarity	0.7453	NPC118189
Intermediate Similarity	0.7421	NPC476258
Intermediate Similarity	0.7421	NPC304837
Intermediate Similarity	0.7419	NPC476999
Intermediate Similarity	0.74	NPC314948
Intermediate Similarity	0.7393	NPC87560
Intermediate Similarity	0.7393	NPC195120
Intermediate Similarity	0.7382	NPC329992
Intermediate Similarity	0.7371	NPC76478
Intermediate Similarity	0.7368	NPC114468
Intermediate Similarity	0.7358	NPC329816
Intermediate Similarity	0.7354	NPC113455
Intermediate Similarity	0.7333	NPC2905
Intermediate Similarity	0.733	NPC317439
Intermediate Similarity	0.733	NPC63646
Intermediate Similarity	0.733	NPC115284
Intermediate Similarity	0.733	NPC10908
Intermediate Similarity	0.733	NPC276890
Intermediate Similarity	0.733	NPC76682
Intermediate Similarity	0.733	NPC317145
Intermediate Similarity	0.733	NPC227060
Intermediate Similarity	0.733	NPC198498
Intermediate Similarity	0.7314	NPC286843
Intermediate Similarity	0.7313	NPC478049
Intermediate Similarity	0.7306	NPC476429
Intermediate Similarity	0.7292	NPC129518
Intermediate Similarity	0.7292	NPC12424
Intermediate Similarity	0.7292	NPC232386
Intermediate Similarity	0.7292	NPC41376
Intermediate Similarity	0.7292	NPC152680
Intermediate Similarity	0.7292	NPC251580
Intermediate Similarity	0.7292	NPC190783
Intermediate Similarity	0.729	NPC7560
Intermediate Similarity	0.7286	NPC30749
Intermediate Similarity	0.7257	NPC234865
Intermediate Similarity	0.7257	NPC120239
Intermediate Similarity	0.7254	NPC287152
Intermediate Similarity	0.7251	NPC473746
Intermediate Similarity	0.724	NPC476220
Intermediate Similarity	0.724	NPC160113
Intermediate Similarity	0.723	NPC182853
Intermediate Similarity	0.7222	NPC116465
Intermediate Similarity	0.7222	NPC212237
Intermediate Similarity	0.722	NPC202771
Intermediate Similarity	0.722	NPC2173
Intermediate Similarity	0.722	NPC328700
Intermediate Similarity	0.722	NPC119818
Intermediate Similarity	0.7207	NPC154922
Intermediate Similarity	0.72	NPC474600
Intermediate Similarity	0.7198	NPC15577
Intermediate Similarity	0.7194	NPC473562
Intermediate Similarity	0.7184	NPC319969
Intermediate Similarity	0.7183	NPC475180
Intermediate Similarity	0.7182	NPC473934
Intermediate Similarity	0.7179	NPC190461
Intermediate Similarity	0.7164	NPC78284
Intermediate Similarity	0.7157	NPC73492
Intermediate Similarity	0.7157	NPC299990
Intermediate Similarity	0.7156	NPC476436
Intermediate Similarity	0.7156	NPC305542
Intermediate Similarity	0.7156	NPC285254
Intermediate Similarity	0.7143	NPC36437
Intermediate Similarity	0.7143	NPC241341
Intermediate Similarity	0.7143	NPC233018
Intermediate Similarity	0.7143	NPC243454
Intermediate Similarity	0.7143	NPC220961
Intermediate Similarity	0.7143	NPC475479
Intermediate Similarity	0.7135	NPC204908
Intermediate Similarity	0.7135	NPC83198
Intermediate Similarity	0.7128	NPC241704
Intermediate Similarity	0.7123	NPC248903
Intermediate Similarity	0.712	NPC176903
Intermediate Similarity	0.712	NPC30688
Intermediate Similarity	0.7114	NPC473716
Intermediate Similarity	0.7114	NPC475597
Intermediate Similarity	0.7108	NPC234933
Intermediate Similarity	0.7108	NPC83019
Intermediate Similarity	0.7107	NPC239584
Intermediate Similarity	0.7107	NPC195538
Intermediate Similarity	0.7102	NPC309953
Intermediate Similarity	0.7098	NPC476995
Intermediate Similarity	0.7097	NPC148124
Intermediate Similarity	0.7086	NPC137669
Intermediate Similarity	0.7085	NPC95426
Intermediate Similarity	0.7085	NPC16357
Intermediate Similarity	0.7085	NPC302245
Intermediate Similarity	0.7085	NPC249996
Intermediate Similarity	0.7083	NPC471604
Intermediate Similarity	0.7081	NPC21184
Intermediate Similarity	0.7081	NPC294522
Intermediate Similarity	0.7081	NPC205727
Intermediate Similarity	0.7081	NPC120426
Intermediate Similarity	0.7079	NPC302001
Intermediate Similarity	0.7078	NPC26928
Intermediate Similarity	0.7071	NPC311973
Intermediate Similarity	0.7071	NPC285931
Intermediate Similarity	0.7071	NPC8836
Intermediate Similarity	0.7071	NPC223690
Intermediate Similarity	0.7071	NPC239824
Intermediate Similarity	0.7071	NPC229373
Intermediate Similarity	0.7071	NPC279228
Intermediate Similarity	0.7071	NPC217748
Intermediate Similarity	0.7071	NPC258657
Intermediate Similarity	0.7071	NPC271013
Intermediate Similarity	0.7071	NPC185639
Intermediate Similarity	0.7071	NPC181796
Intermediate Similarity	0.7071	NPC104196
Intermediate Similarity	0.7071	NPC290582
Intermediate Similarity	0.7071	NPC90998
Intermediate Similarity	0.7071	NPC328155
Intermediate Similarity	0.7071	NPC476202
Intermediate Similarity	0.7071	NPC15414
Intermediate Similarity	0.7071	NPC42663
Intermediate Similarity	0.7071	NPC7715
Intermediate Similarity	0.7071	NPC222661
Intermediate Similarity	0.7071	NPC290005
Intermediate Similarity	0.7071	NPC54654
Intermediate Similarity	0.7071	NPC49075
Intermediate Similarity	0.7071	NPC182052
Intermediate Similarity	0.7071	NPC251735
Intermediate Similarity	0.7062	NPC224941
Intermediate Similarity	0.7062	NPC311430
Intermediate Similarity	0.7059	NPC204580
Intermediate Similarity	0.7059	NPC93593
Intermediate Similarity	0.7056	NPC32154
Intermediate Similarity	0.7051	NPC99724
Intermediate Similarity	0.705	NPC139783
Intermediate Similarity	0.705	NPC65312
Intermediate Similarity	0.705	NPC14507
Intermediate Similarity	0.705	NPC47077
Intermediate Similarity	0.7041	NPC85613
Intermediate Similarity	0.7039	NPC270256
Intermediate Similarity	0.7035	NPC274716
Intermediate Similarity	0.7035	NPC167116
Intermediate Similarity	0.7035	NPC254441
Intermediate Similarity	0.7033	NPC110337
Intermediate Similarity	0.7032	NPC231924
Intermediate Similarity	0.7031	NPC264850
Intermediate Similarity	0.7031	NPC13916
Intermediate Similarity	0.7028	NPC295479
Intermediate Similarity	0.7028	NPC220241
Intermediate Similarity	0.7026	NPC285941
Intermediate Similarity	0.7024	NPC215098
Intermediate Similarity	0.7024	NPC14622
Intermediate Similarity	0.7024	NPC70290
Intermediate Similarity	0.7024	NPC124302
Intermediate Similarity	0.7024	NPC46744
Intermediate Similarity	0.7024	NPC73020
Intermediate Similarity	0.7021	NPC301163
Intermediate Similarity	0.702	NPC286119
Intermediate Similarity	0.7015	NPC312531
Intermediate Similarity	0.7015	NPC275680
Intermediate Similarity	0.7015	NPC22115
Intermediate Similarity	0.7011	NPC476347
Intermediate Similarity	0.7005	NPC264875
Intermediate Similarity	0.7005	NPC476069
Intermediate Similarity	0.7005	NPC163598
Intermediate Similarity	0.7005	NPC120774
Intermediate Similarity	0.7	NPC26353
Intermediate Similarity	0.7	NPC212123
Remote Similarity	0.699	NPC474815
Remote Similarity	0.6986	NPC473422
Remote Similarity	0.6986	NPC268077
Remote Similarity	0.6985	NPC30779
Remote Similarity	0.698	NPC1820
Remote Similarity	0.698	NPC281581
Remote Similarity	0.698	NPC206900
Remote Similarity	0.6979	NPC24465
Remote Similarity	0.6978	NPC110067
Remote Similarity	0.6978	NPC7439
Remote Similarity	0.6978	NPC91492
Remote Similarity	0.6978	NPC34245
Remote Similarity	0.6978	NPC256555
Remote Similarity	0.6976	NPC272706
Remote Similarity	0.6974	NPC10871
Remote Similarity	0.6973	NPC476348
Remote Similarity	0.6973	NPC187398
Remote Similarity	0.6971	NPC244799
Remote Similarity	0.6971	NPC240722
Remote Similarity	0.6971	NPC19242
Remote Similarity	0.6971	NPC476399
Remote Similarity	0.6963	NPC24954
Remote Similarity	0.6961	NPC471563
Remote Similarity	0.6957	NPC72788
Remote Similarity	0.6957	NPC314100
Remote Similarity	0.6957	NPC226652
Remote Similarity	0.6957	NPC120671
Remote Similarity	0.695	NPC302275

Drug Structure

NPD6621 OpenBabel08211710072D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 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 -7.7942 4.5000 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 -6.9282 1.0000 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 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 -0.8660 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -0.0000 3.0000 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 -3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918282
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.23
ALogP	0.8198
MLogP	3.55
XLogP	3.592
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	60.47
RO5 Violation	0