NPASS drugs

Drug Information

Drug ID:	NPD6625
Drug Name:	Tritoqualine
Molecular Formula:	C26H32N2O8
Canonical SMILES:	CCOc1c2C(OC(=O)c2c(c(c1OCC)OCC)N)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
Standard InCHI:	InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
Standard InCHIKey:	IRGJVQIJENCTQF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6625

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	332
0.1-0.2	1588
0.2-0.3	4778
0.3-0.4	8019
0.4-0.5	4661
0.5-0.6	8749
0.6-0.7	2559
0.7-0.8	186
0.8-0.85	18
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	0.8333	NPC328700
Intermediate Similarity	0.8333	NPC202771
Intermediate Similarity	0.8333	NPC119818
Intermediate Similarity	0.8333	NPC2173
Intermediate Similarity	0.8303	NPC195120
Intermediate Similarity	0.8303	NPC87560
Intermediate Similarity	0.8227	NPC118154
Intermediate Similarity	0.8227	NPC157983
Intermediate Similarity	0.8143	NPC70290
Intermediate Similarity	0.8143	NPC124302
Intermediate Similarity	0.8143	NPC14622
Intermediate Similarity	0.8143	NPC46744
Intermediate Similarity	0.8143	NPC215098
Intermediate Similarity	0.8143	NPC73020
Intermediate Similarity	0.8066	NPC226652
Intermediate Similarity	0.8066	NPC120671
Intermediate Similarity	0.8066	NPC314100
Intermediate Similarity	0.8066	NPC72788
Intermediate Similarity	0.7974	NPC476258
Intermediate Similarity	0.7974	NPC304837
Intermediate Similarity	0.7957	NPC120239
Intermediate Similarity	0.7955	NPC268223
Intermediate Similarity	0.7906	NPC113455
Intermediate Similarity	0.7822	NPC476069
Intermediate Similarity	0.7802	NPC160113
Intermediate Similarity	0.7802	NPC476220
Intermediate Similarity	0.7788	NPC76478
Intermediate Similarity	0.7768	NPC195636
Intermediate Similarity	0.7763	NPC231924
Intermediate Similarity	0.7752	NPC268077
Intermediate Similarity	0.7736	NPC63152
Intermediate Similarity	0.7729	NPC285254
Intermediate Similarity	0.7717	NPC80472
Intermediate Similarity	0.7709	NPC118189
Intermediate Similarity	0.7699	NPC477396
Intermediate Similarity	0.7692	NPC154922
Intermediate Similarity	0.7689	NPC477393
Intermediate Similarity	0.7679	NPC148391
Intermediate Similarity	0.7655	NPC182853
Intermediate Similarity	0.7642	NPC141440
Intermediate Similarity	0.7626	NPC207971
Intermediate Similarity	0.7619	NPC13249
Intermediate Similarity	0.7598	NPC148124
Intermediate Similarity	0.758	NPC286135
Intermediate Similarity	0.7577	NPC134702
Intermediate Similarity	0.757	NPC226708
Intermediate Similarity	0.7564	NPC476429
Intermediate Similarity	0.7556	NPC114468
Intermediate Similarity	0.7555	NPC99724
Intermediate Similarity	0.7543	NPC248903
Intermediate Similarity	0.7532	NPC19175
Intermediate Similarity	0.7522	NPC2905
Intermediate Similarity	0.75	NPC26928
Intermediate Similarity	0.7478	NPC30749
Intermediate Similarity	0.7478	NPC7560
Intermediate Similarity	0.7467	NPC220241
Intermediate Similarity	0.7467	NPC295479
Intermediate Similarity	0.7465	NPC33256
Intermediate Similarity	0.7465	NPC125924
Intermediate Similarity	0.7458	NPC477395
Intermediate Similarity	0.7455	NPC46990
Intermediate Similarity	0.7446	NPC251071
Intermediate Similarity	0.7425	NPC476436
Intermediate Similarity	0.7419	NPC469815
Intermediate Similarity	0.7419	NPC469816
Intermediate Similarity	0.7416	NPC329992
Intermediate Similarity	0.7403	NPC128476
Intermediate Similarity	0.7397	NPC193906
Intermediate Similarity	0.7397	NPC23080
Intermediate Similarity	0.7397	NPC71124
Intermediate Similarity	0.7393	NPC471513
Intermediate Similarity	0.7385	NPC477258
Intermediate Similarity	0.7373	NPC94499
Intermediate Similarity	0.7366	NPC212123
Intermediate Similarity	0.7358	NPC27887
Intermediate Similarity	0.7357	NPC305542
Intermediate Similarity	0.7357	NPC116178
Intermediate Similarity	0.7346	NPC35680
Intermediate Similarity	0.7325	NPC321166
Intermediate Similarity	0.7325	NPC217903
Intermediate Similarity	0.7321	NPC195787
Intermediate Similarity	0.7321	NPC246140
Intermediate Similarity	0.7316	NPC108826
Intermediate Similarity	0.7306	NPC470646
Intermediate Similarity	0.7301	NPC475133
Intermediate Similarity	0.7294	NPC254957
Intermediate Similarity	0.7292	NPC314702
Intermediate Similarity	0.7289	NPC198160
Intermediate Similarity	0.7285	NPC5374
Intermediate Similarity	0.7276	NPC317567
Intermediate Similarity	0.7273	NPC313627
Intermediate Similarity	0.7273	NPC272706
Intermediate Similarity	0.7257	NPC477397
Intermediate Similarity	0.725	NPC291173
Intermediate Similarity	0.7246	NPC473458
Intermediate Similarity	0.7243	NPC473562
Intermediate Similarity	0.7238	NPC474708
Intermediate Similarity	0.7237	NPC218303
Intermediate Similarity	0.7235	NPC166979
Intermediate Similarity	0.7235	NPC208890
Intermediate Similarity	0.7227	NPC101312
Intermediate Similarity	0.7225	NPC168250
Intermediate Similarity	0.7222	NPC9867
Intermediate Similarity	0.7217	NPC176113
Intermediate Similarity	0.7217	NPC308267
Intermediate Similarity	0.7215	NPC302001
Intermediate Similarity	0.7205	NPC477826
Intermediate Similarity	0.7205	NPC477827
Intermediate Similarity	0.7205	NPC315634
Intermediate Similarity	0.7205	NPC88923
Intermediate Similarity	0.7205	NPC100734
Intermediate Similarity	0.7204	NPC65403
Intermediate Similarity	0.72	NPC475147
Intermediate Similarity	0.72	NPC120513
Intermediate Similarity	0.7195	NPC204580
Intermediate Similarity	0.7193	NPC474366
Intermediate Similarity	0.719	NPC475845
Intermediate Similarity	0.7189	NPC477259
Intermediate Similarity	0.7189	NPC169387
Intermediate Similarity	0.7189	NPC230098
Intermediate Similarity	0.7177	NPC474858
Intermediate Similarity	0.7175	NPC474427
Intermediate Similarity	0.7162	NPC83019
Intermediate Similarity	0.7156	NPC75958
Intermediate Similarity	0.7156	NPC237579
Intermediate Similarity	0.7155	NPC227033
Intermediate Similarity	0.7155	NPC477828
Intermediate Similarity	0.7155	NPC313327
Intermediate Similarity	0.715	NPC329816
Intermediate Similarity	0.7149	NPC477825
Intermediate Similarity	0.7143	NPC57812
Intermediate Similarity	0.7143	NPC290227
Intermediate Similarity	0.7143	NPC474324
Intermediate Similarity	0.7143	NPC55470
Intermediate Similarity	0.7143	NPC18306
Intermediate Similarity	0.713	NPC10732
Intermediate Similarity	0.713	NPC299990
Intermediate Similarity	0.713	NPC73492
Intermediate Similarity	0.7124	NPC82056
Intermediate Similarity	0.7123	NPC67978
Intermediate Similarity	0.7123	NPC303581
Intermediate Similarity	0.7123	NPC281581
Intermediate Similarity	0.7118	NPC269449
Intermediate Similarity	0.7117	NPC66909
Intermediate Similarity	0.7116	NPC244554
Intermediate Similarity	0.7112	NPC38964
Intermediate Similarity	0.7112	NPC240684
Intermediate Similarity	0.7112	NPC234772
Intermediate Similarity	0.711	NPC162694
Intermediate Similarity	0.7109	NPC86469
Intermediate Similarity	0.7106	NPC329830
Intermediate Similarity	0.7102	NPC469722
Intermediate Similarity	0.71	NPC124658
Intermediate Similarity	0.71	NPC227361
Intermediate Similarity	0.7097	NPC173250
Intermediate Similarity	0.7093	NPC475768
Intermediate Similarity	0.7091	NPC473716
Intermediate Similarity	0.7091	NPC475597
Intermediate Similarity	0.7087	NPC186569
Intermediate Similarity	0.7087	NPC61731
Intermediate Similarity	0.7085	NPC234933
Intermediate Similarity	0.7082	NPC475180
Intermediate Similarity	0.7078	NPC131977
Intermediate Similarity	0.707	NPC121400
Intermediate Similarity	0.7067	NPC26353
Intermediate Similarity	0.7064	NPC10653
Intermediate Similarity	0.7064	NPC318525
Intermediate Similarity	0.7061	NPC11708
Intermediate Similarity	0.7061	NPC257266
Intermediate Similarity	0.7056	NPC127996
Intermediate Similarity	0.7051	NPC77777
Intermediate Similarity	0.7048	NPC133156
Intermediate Similarity	0.7047	NPC191489
Intermediate Similarity	0.7045	NPC1820
Intermediate Similarity	0.7042	NPC149090
Intermediate Similarity	0.7042	NPC19520
Intermediate Similarity	0.704	NPC474432
Intermediate Similarity	0.704	NPC475713
Intermediate Similarity	0.7037	NPC258695
Intermediate Similarity	0.7037	NPC470879
Intermediate Similarity	0.7037	NPC474745
Intermediate Similarity	0.7032	NPC214116
Intermediate Similarity	0.7032	NPC475919
Intermediate Similarity	0.7032	NPC474661
Intermediate Similarity	0.7031	NPC317709
Intermediate Similarity	0.7031	NPC329329
Intermediate Similarity	0.7031	NPC257728
Intermediate Similarity	0.7023	NPC474470
Intermediate Similarity	0.7018	NPC83511
Intermediate Similarity	0.7018	NPC475981
Intermediate Similarity	0.7018	NPC116007
Intermediate Similarity	0.7018	NPC474746
Intermediate Similarity	0.7009	NPC328856
Intermediate Similarity	0.7009	NPC478046
Intermediate Similarity	0.7009	NPC314914
Intermediate Similarity	0.7009	NPC478047
Intermediate Similarity	0.7009	NPC321226
Intermediate Similarity	0.7009	NPC180210
Intermediate Similarity	0.7008	NPC284685
Intermediate Similarity	0.7005	NPC474506

Drug Structure

NPD6625 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.0888 -4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -3.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 -4.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -4.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -2.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 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 -2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -3.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -3.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 1.4836 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 -4.1036 -0.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 28 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 29 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	500.22
ALogP	-0.3178
MLogP	3.22
XLogP	1.374
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	110.94
RO5 Violation	0