NPASS drugs

Drug Information

Drug ID:	NPD6028
Drug Name:
Molecular Formula:	C24H31NO3
Canonical SMILES:	COc1cc(ccc1OC)C1CCN(CC1)CCC1CCOc2c1cccc2
Standard InCHI:	InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3
Standard InCHIKey:	UIZPEXQHMIZQPQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6028

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	177
0.1-0.2	1093
0.2-0.3	3404
0.3-0.4	9496
0.4-0.5	2985
0.5-0.6	6629
0.6-0.7	5657
0.7-0.8	1355
0.8-0.85	80
0.85-0.9	14
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
High Similarity	0.8741	NPC7467
High Similarity	0.8671	NPC16107
High Similarity	0.8671	NPC51957
High Similarity	0.8671	NPC210437
High Similarity	0.8671	NPC106295
High Similarity	0.8671	NPC476144
High Similarity	0.8571	NPC314682
High Similarity	0.8521	NPC136860
High Similarity	0.8521	NPC128019
High Similarity	0.8521	NPC476567
High Similarity	0.8511	NPC188163
High Similarity	0.8511	NPC474915
High Similarity	0.8511	NPC328750
High Similarity	0.8511	NPC213206
Intermediate Similarity	0.8489	NPC231884
Intermediate Similarity	0.8489	NPC167944
Intermediate Similarity	0.8489	NPC42793
Intermediate Similarity	0.8456	NPC180756
Intermediate Similarity	0.8456	NPC323443
Intermediate Similarity	0.8444	NPC172403
Intermediate Similarity	0.8417	NPC11147
Intermediate Similarity	0.8414	NPC476151
Intermediate Similarity	0.8333	NPC146288
Intermediate Similarity	0.8333	NPC247639
Intermediate Similarity	0.8333	NPC25084
Intermediate Similarity	0.8333	NPC118419
Intermediate Similarity	0.8321	NPC160193
Intermediate Similarity	0.8311	NPC81733
Intermediate Similarity	0.8311	NPC326316
Intermediate Similarity	0.8299	NPC92541
Intermediate Similarity	0.8299	NPC477565
Intermediate Similarity	0.8299	NPC103379
Intermediate Similarity	0.8276	NPC185838
Intermediate Similarity	0.8267	NPC469817
Intermediate Similarity	0.8267	NPC276588
Intermediate Similarity	0.8267	NPC110416
Intermediate Similarity	0.8267	NPC41178
Intermediate Similarity	0.8267	NPC295691
Intermediate Similarity	0.8267	NPC138487
Intermediate Similarity	0.8267	NPC5238
Intermediate Similarity	0.8267	NPC127674
Intermediate Similarity	0.8267	NPC249797
Intermediate Similarity	0.8267	NPC278799
Intermediate Similarity	0.8267	NPC39701
Intermediate Similarity	0.8267	NPC172765
Intermediate Similarity	0.8267	NPC54379
Intermediate Similarity	0.8267	NPC189266
Intermediate Similarity	0.8267	NPC193949
Intermediate Similarity	0.8267	NPC2413
Intermediate Similarity	0.8267	NPC204828
Intermediate Similarity	0.8267	NPC207757
Intermediate Similarity	0.8267	NPC184026
Intermediate Similarity	0.8267	NPC216459
Intermediate Similarity	0.8219	NPC473934
Intermediate Similarity	0.8176	NPC219162
Intermediate Similarity	0.8163	NPC321505
Intermediate Similarity	0.8163	NPC144863
Intermediate Similarity	0.8163	NPC191376
Intermediate Similarity	0.8163	NPC179825
Intermediate Similarity	0.8151	NPC130926
Intermediate Similarity	0.8151	NPC145304
Intermediate Similarity	0.8125	NPC323204
Intermediate Similarity	0.8121	NPC151895
Intermediate Similarity	0.8121	NPC88249
Intermediate Similarity	0.8121	NPC192768
Intermediate Similarity	0.8121	NPC97221
Intermediate Similarity	0.8121	NPC220858
Intermediate Similarity	0.8108	NPC475959
Intermediate Similarity	0.8108	NPC428
Intermediate Similarity	0.8108	NPC24233
Intermediate Similarity	0.8108	NPC135538
Intermediate Similarity	0.8108	NPC476571
Intermediate Similarity	0.8108	NPC147390
Intermediate Similarity	0.8108	NPC246587
Intermediate Similarity	0.8092	NPC31311
Intermediate Similarity	0.8092	NPC234392
Intermediate Similarity	0.8077	NPC124657
Intermediate Similarity	0.8074	NPC298486
Intermediate Similarity	0.8065	NPC475393
Intermediate Similarity	0.8042	NPC193528
Intermediate Similarity	0.8041	NPC253883
Intermediate Similarity	0.8041	NPC90844
Intermediate Similarity	0.8041	NPC95075
Intermediate Similarity	0.8039	NPC476572
Intermediate Similarity	0.8026	NPC187022
Intermediate Similarity	0.8026	NPC325871
Intermediate Similarity	0.8026	NPC244112
Intermediate Similarity	0.8026	NPC93593
Intermediate Similarity	0.8026	NPC99659
Intermediate Similarity	0.8026	NPC80129
Intermediate Similarity	0.8015	NPC47194
Intermediate Similarity	0.8013	NPC210148
Intermediate Similarity	0.8013	NPC233029
Intermediate Similarity	0.8	NPC165106
Intermediate Similarity	0.7987	NPC227060
Intermediate Similarity	0.7987	NPC76682
Intermediate Similarity	0.7987	NPC198498
Intermediate Similarity	0.7987	NPC130941
Intermediate Similarity	0.7987	NPC477080
Intermediate Similarity	0.7987	NPC317145
Intermediate Similarity	0.7987	NPC317439
Intermediate Similarity	0.7987	NPC63646
Intermediate Similarity	0.7987	NPC115284
Intermediate Similarity	0.7987	NPC276890
Intermediate Similarity	0.7987	NPC10908
Intermediate Similarity	0.7986	NPC210086
Intermediate Similarity	0.7974	NPC170503
Intermediate Similarity	0.7974	NPC126519
Intermediate Similarity	0.7974	NPC203784
Intermediate Similarity	0.7971	NPC301713
Intermediate Similarity	0.7962	NPC42549
Intermediate Similarity	0.7962	NPC240841
Intermediate Similarity	0.7962	NPC317272
Intermediate Similarity	0.7962	NPC268503
Intermediate Similarity	0.7962	NPC256012
Intermediate Similarity	0.7962	NPC250846
Intermediate Similarity	0.7961	NPC477564
Intermediate Similarity	0.7961	NPC2295
Intermediate Similarity	0.7955	NPC81067
Intermediate Similarity	0.7955	NPC9341
Intermediate Similarity	0.7947	NPC476568
Intermediate Similarity	0.7947	NPC476579
Intermediate Similarity	0.7937	NPC12424
Intermediate Similarity	0.7937	NPC129518
Intermediate Similarity	0.7937	NPC251580
Intermediate Similarity	0.7937	NPC41376
Intermediate Similarity	0.7935	NPC27410
Intermediate Similarity	0.7935	NPC232924
Intermediate Similarity	0.7935	NPC306902
Intermediate Similarity	0.7935	NPC166014
Intermediate Similarity	0.7935	NPC477559
Intermediate Similarity	0.7935	NPC160298
Intermediate Similarity	0.7935	NPC266753
Intermediate Similarity	0.7933	NPC60538
Intermediate Similarity	0.7933	NPC207824
Intermediate Similarity	0.7933	NPC211296
Intermediate Similarity	0.7922	NPC129603
Intermediate Similarity	0.7914	NPC98745
Intermediate Similarity	0.7898	NPC238530
Intermediate Similarity	0.7898	NPC232514
Intermediate Similarity	0.7898	NPC276944
Intermediate Similarity	0.7887	NPC160692
Intermediate Similarity	0.7887	NPC325568
Intermediate Similarity	0.7885	NPC60186
Intermediate Similarity	0.7881	NPC274026
Intermediate Similarity	0.7879	NPC475815
Intermediate Similarity	0.7879	NPC473264
Intermediate Similarity	0.7871	NPC216816
Intermediate Similarity	0.7862	NPC83198
Intermediate Similarity	0.7862	NPC204908
Intermediate Similarity	0.7857	NPC31707
Intermediate Similarity	0.7852	NPC321133
Intermediate Similarity	0.7848	NPC264850
Intermediate Similarity	0.7848	NPC13916
Intermediate Similarity	0.7847	NPC131204
Intermediate Similarity	0.7847	NPC301050
Intermediate Similarity	0.7847	NPC7018
Intermediate Similarity	0.7843	NPC475557
Intermediate Similarity	0.784	NPC293093
Intermediate Similarity	0.7836	NPC474040
Intermediate Similarity	0.7829	NPC277669
Intermediate Similarity	0.7829	NPC8337
Intermediate Similarity	0.7829	NPC85747
Intermediate Similarity	0.7829	NPC76213
Intermediate Similarity	0.7806	NPC65490
Intermediate Similarity	0.7806	NPC78359
Intermediate Similarity	0.7806	NPC315707
Intermediate Similarity	0.7806	NPC40389
Intermediate Similarity	0.7806	NPC148014
Intermediate Similarity	0.7793	NPC253429
Intermediate Similarity	0.7785	NPC24465
Intermediate Similarity	0.7785	NPC225774
Intermediate Similarity	0.7778	NPC26601
Intermediate Similarity	0.7778	NPC82285
Intermediate Similarity	0.7778	NPC478085
Intermediate Similarity	0.7778	NPC148898
Intermediate Similarity	0.7778	NPC133011
Intermediate Similarity	0.7778	NPC474478
Intermediate Similarity	0.7778	NPC470924
Intermediate Similarity	0.7764	NPC227683
Intermediate Similarity	0.7761	NPC120075
Intermediate Similarity	0.7756	NPC111485
Intermediate Similarity	0.7755	NPC470925
Intermediate Similarity	0.7754	NPC470887
Intermediate Similarity	0.7746	NPC476570
Intermediate Similarity	0.7744	NPC243454
Intermediate Similarity	0.7744	NPC475479
Intermediate Similarity	0.774	NPC231572
Intermediate Similarity	0.7737	NPC172676
Intermediate Similarity	0.7737	NPC126935
Intermediate Similarity	0.7737	NPC65933
Intermediate Similarity	0.7737	NPC312713
Intermediate Similarity	0.7737	NPC57268
Intermediate Similarity	0.7737	NPC216929
Intermediate Similarity	0.7736	NPC24264
Intermediate Similarity	0.7736	NPC219341
Intermediate Similarity	0.7736	NPC476432
Intermediate Similarity	0.773	NPC241704
Intermediate Similarity	0.7722	NPC324144
Intermediate Similarity	0.7722	NPC233650

Drug Structure

NPD6028 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 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 8.6603 3.0000 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 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 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 4.3301 0.5000 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 6.9282 5.0000 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 2.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 3 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 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 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 0.0000 -0.0000 0.0000 C 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 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 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004445
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9909904
ChEBI
CAS Number

Drug Properties

Molecular Weight	381.23
ALogP	-1.9623
MLogP	3.66
XLogP	4.968
HDA	1
HBD	0
Rotatable Bonds	8
TPSA	30.93
RO5 Violation	0