NPASS drugs

Drug Information

Drug ID:	NPD7064
Drug Name:
Molecular Formula:	C28H33N3O6
Canonical SMILES:	COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC1CCN(CC1)C(=O)C
Standard InCHI:	InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
Standard InCHIKey:	WDERJSQJYIJOPD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7064

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	278
0.1-0.2	1474
0.2-0.3	5355
0.3-0.4	7307
0.4-0.5	4430
0.5-0.6	8318
0.6-0.7	3647
0.7-0.8	79
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	0.8474	NPC471825
Intermediate Similarity	0.8205	NPC234933
Intermediate Similarity	0.799	NPC1820
Intermediate Similarity	0.797	NPC198160
Intermediate Similarity	0.795	NPC15987
Intermediate Similarity	0.7889	NPC241263
Intermediate Similarity	0.7864	NPC116178
Intermediate Similarity	0.7857	NPC114039
Intermediate Similarity	0.7857	NPC206109
Intermediate Similarity	0.7826	NPC321166
Intermediate Similarity	0.7826	NPC217903
Intermediate Similarity	0.7824	NPC476429
Intermediate Similarity	0.7674	NPC476436
Intermediate Similarity	0.7598	NPC288759
Intermediate Similarity	0.7577	NPC327005
Intermediate Similarity	0.7571	NPC30749
Intermediate Similarity	0.757	NPC329830
Intermediate Similarity	0.7524	NPC305542
Intermediate Similarity	0.7524	NPC301292
Intermediate Similarity	0.7524	NPC313112
Intermediate Similarity	0.7487	NPC208890
Intermediate Similarity	0.7476	NPC41216
Intermediate Similarity	0.7452	NPC212123
Intermediate Similarity	0.74	NPC469437
Intermediate Similarity	0.7393	NPC295479
Intermediate Similarity	0.7393	NPC220241
Intermediate Similarity	0.7356	NPC268077
Intermediate Similarity	0.7347	NPC298320
Intermediate Similarity	0.7336	NPC38964
Intermediate Similarity	0.7327	NPC473004
Intermediate Similarity	0.7324	NPC268223
Intermediate Similarity	0.7308	NPC207971
Intermediate Similarity	0.7277	NPC299582
Intermediate Similarity	0.7269	NPC87560
Intermediate Similarity	0.7269	NPC195120
Intermediate Similarity	0.726	NPC473005
Intermediate Similarity	0.7246	NPC67904
Intermediate Similarity	0.7243	NPC473006
Intermediate Similarity	0.723	NPC218303
Intermediate Similarity	0.7225	NPC304837
Intermediate Similarity	0.7225	NPC476258
Intermediate Similarity	0.7209	NPC176113
Intermediate Similarity	0.7189	NPC134702
Intermediate Similarity	0.7189	NPC77777
Intermediate Similarity	0.7189	NPC182853
Intermediate Similarity	0.7189	NPC82056
Intermediate Similarity	0.7162	NPC113455
Intermediate Similarity	0.7162	NPC13249
Intermediate Similarity	0.715	NPC71124
Intermediate Similarity	0.7143	NPC45389
Intermediate Similarity	0.7136	NPC153365
Intermediate Similarity	0.713	NPC148391
Intermediate Similarity	0.7128	NPC471648
Intermediate Similarity	0.7123	NPC157983
Intermediate Similarity	0.7123	NPC118154
Intermediate Similarity	0.7115	NPC5374
Intermediate Similarity	0.7114	NPC473007
Intermediate Similarity	0.7103	NPC474366
Intermediate Similarity	0.7091	NPC118189
Intermediate Similarity	0.7087	NPC230313
Intermediate Similarity	0.7085	NPC222524
Intermediate Similarity	0.7085	NPC248903
Intermediate Similarity	0.7081	NPC138830
Intermediate Similarity	0.7071	NPC127082
Intermediate Similarity	0.7069	NPC120239
Intermediate Similarity	0.7067	NPC100863
Intermediate Similarity	0.7061	NPC131977
Intermediate Similarity	0.7059	NPC473008
Intermediate Similarity	0.7053	NPC477258
Intermediate Similarity	0.705	NPC309692
Intermediate Similarity	0.7048	NPC476220
Intermediate Similarity	0.7048	NPC160113
Intermediate Similarity	0.7042	NPC257266
Intermediate Similarity	0.704	NPC26928
Intermediate Similarity	0.7039	NPC254957
Intermediate Similarity	0.7018	NPC154922
Intermediate Similarity	0.7014	NPC76478
Intermediate Similarity	0.7009	NPC257728
Intermediate Similarity	0.7005	NPC73280
Intermediate Similarity	0.7005	NPC114468
Intermediate Similarity	0.7005	NPC307640
Remote Similarity	0.6995	NPC116007
Remote Similarity	0.6985	NPC329992
Remote Similarity	0.6985	NPC9475
Remote Similarity	0.6982	NPC148124
Remote Similarity	0.6982	NPC251071
Remote Similarity	0.6972	NPC2905
Remote Similarity	0.6971	NPC170333
Remote Similarity	0.6968	NPC469439
Remote Similarity	0.6968	NPC10653
Remote Similarity	0.6968	NPC318525
Remote Similarity	0.6963	NPC308943
Remote Similarity	0.6958	NPC191489
Remote Similarity	0.6957	NPC151171
Remote Similarity	0.6947	NPC223242
Remote Similarity	0.6937	NPC7560
Remote Similarity	0.6937	NPC99724
Remote Similarity	0.6935	NPC129578
Remote Similarity	0.6934	NPC328700
Remote Similarity	0.6934	NPC119818
Remote Similarity	0.6934	NPC2173
Remote Similarity	0.6934	NPC202771
Remote Similarity	0.6927	NPC169387
Remote Similarity	0.6927	NPC477259
Remote Similarity	0.6923	NPC125269
Remote Similarity	0.6919	NPC308197
Remote Similarity	0.6916	NPC477161
Remote Similarity	0.6914	NPC315634
Remote Similarity	0.6914	NPC88923
Remote Similarity	0.6914	NPC100734
Remote Similarity	0.6912	NPC262725
Remote Similarity	0.6908	NPC473716
Remote Similarity	0.6908	NPC475597
Remote Similarity	0.6907	NPC199737
Remote Similarity	0.6905	NPC83019
Remote Similarity	0.6898	NPC477160
Remote Similarity	0.6886	NPC139373
Remote Similarity	0.6885	NPC99854
Remote Similarity	0.6884	NPC16249
Remote Similarity	0.6884	NPC478075
Remote Similarity	0.6881	NPC159815
Remote Similarity	0.6872	NPC26353
Remote Similarity	0.6869	NPC87714
Remote Similarity	0.6867	NPC469452
Remote Similarity	0.6862	NPC59522
Remote Similarity	0.686	NPC28510
Remote Similarity	0.6857	NPC204580
Remote Similarity	0.6856	NPC93653
Remote Similarity	0.6854	NPC311357
Remote Similarity	0.6853	NPC469450
Remote Similarity	0.6851	NPC266425
Remote Similarity	0.6847	NPC99723
Remote Similarity	0.6844	NPC473449
Remote Similarity	0.6842	NPC243626
Remote Similarity	0.6829	NPC83511
Remote Similarity	0.6828	NPC11566
Remote Similarity	0.6825	NPC112937
Remote Similarity	0.6818	NPC55470
Remote Similarity	0.6818	NPC474858
Remote Similarity	0.6816	NPC251580
Remote Similarity	0.6816	NPC41376
Remote Similarity	0.6816	NPC12424
Remote Similarity	0.6816	NPC129518
Remote Similarity	0.6814	NPC473562
Remote Similarity	0.6812	NPC473569
Remote Similarity	0.6811	NPC259685
Remote Similarity	0.681	NPC301501
Remote Similarity	0.6809	NPC329932
Remote Similarity	0.6804	NPC10732
Remote Similarity	0.6798	NPC288305
Remote Similarity	0.6795	NPC469722
Remote Similarity	0.6795	NPC469451
Remote Similarity	0.6791	NPC472409
Remote Similarity	0.6791	NPC133156
Remote Similarity	0.6788	NPC325429
Remote Similarity	0.6786	NPC204867
Remote Similarity	0.6784	NPC473458
Remote Similarity	0.6777	NPC472191
Remote Similarity	0.6774	NPC330683
Remote Similarity	0.6774	NPC329567
Remote Similarity	0.6771	NPC298436
Remote Similarity	0.677	NPC115588
Remote Similarity	0.677	NPC122886
Remote Similarity	0.6767	NPC314702
Remote Similarity	0.6766	NPC317439
Remote Similarity	0.6766	NPC198498
Remote Similarity	0.6766	NPC10908
Remote Similarity	0.6766	NPC276890
Remote Similarity	0.6766	NPC76682
Remote Similarity	0.6766	NPC115284
Remote Similarity	0.6766	NPC63646
Remote Similarity	0.6766	NPC317145
Remote Similarity	0.6766	NPC227060
Remote Similarity	0.6762	NPC264938
Remote Similarity	0.6757	NPC254741
Remote Similarity	0.6755	NPC52576
Remote Similarity	0.6754	NPC218300
Remote Similarity	0.6754	NPC282335
Remote Similarity	0.6753	NPC166067
Remote Similarity	0.6749	NPC85613
Remote Similarity	0.6749	NPC5167
Remote Similarity	0.6745	NPC14622
Remote Similarity	0.6745	NPC73020
Remote Similarity	0.6745	NPC46744
Remote Similarity	0.6745	NPC124302
Remote Similarity	0.6745	NPC215098
Remote Similarity	0.6745	NPC70290
Remote Similarity	0.6742	NPC189661
Remote Similarity	0.674	NPC285254
Remote Similarity	0.6738	NPC136095
Remote Similarity	0.6737	NPC236766
Remote Similarity	0.6737	NPC197252
Remote Similarity	0.6737	NPC242000
Remote Similarity	0.6731	NPC283207
Remote Similarity	0.6731	NPC474059
Remote Similarity	0.6721	NPC101294
Remote Similarity	0.6721	NPC473655
Remote Similarity	0.672	NPC147145
Remote Similarity	0.6719	NPC160821
Remote Similarity	0.6719	NPC132592

Drug Structure

NPD7064 OpenBabel08211711362D 37 41 0 0 0 0 0 0 0 0999 V2000 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -2.5000 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 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 11.2583 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 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 3.0000 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 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 30 1 0 0 0 0 14 30 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 29 1 0 0 0 0 19 32 2 0 0 0 0 20 25 1 0 0 0 0 21 31 1 0 0 0 0 22 37 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004053
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918320
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.24
ALogP	-2.7444
MLogP	3.55
XLogP	3.64
HDA	7
HBD	0
Rotatable Bonds	9
TPSA	88.62
RO5 Violation	0