NPASS drugs

Drug Information

Drug ID:	NPD5307
Drug Name:
Molecular Formula:	C22H31NO4
Canonical SMILES:	CC[C@@](c1ccccc1)(N(C)C)COCc1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3/t22-/m1/s1
Standard InCHIKey:	MVKIWCDXKCUDEH-JOCHJYFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5307

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	184
0.1-0.2	1107
0.2-0.3	3674
0.3-0.4	9191
0.4-0.5	3082
0.5-0.6	6031
0.6-0.7	5844
0.7-0.8	1739
0.8-0.85	38
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	0.8435	NPC110337
Intermediate Similarity	0.8378	NPC473934
Intermediate Similarity	0.8273	NPC50683
Intermediate Similarity	0.8273	NPC285725
Intermediate Similarity	0.8273	NPC112571
Intermediate Similarity	0.8222	NPC254625
Intermediate Similarity	0.8222	NPC475961
Intermediate Similarity	0.8214	NPC172403
Intermediate Similarity	0.8175	NPC477886
Intermediate Similarity	0.8163	NPC188163
Intermediate Similarity	0.8163	NPC474915
Intermediate Similarity	0.8163	NPC213206
Intermediate Similarity	0.8163	NPC328750
Intermediate Similarity	0.8156	NPC222127
Intermediate Similarity	0.8156	NPC82862
Intermediate Similarity	0.8143	NPC186845
Intermediate Similarity	0.8143	NPC88297
Intermediate Similarity	0.8143	NPC9891
Intermediate Similarity	0.8116	NPC261661
Intermediate Similarity	0.8102	NPC472596
Intermediate Similarity	0.8095	NPC314682
Intermediate Similarity	0.8088	NPC15805
Intermediate Similarity	0.8085	NPC473092
Intermediate Similarity	0.8085	NPC473093
Intermediate Similarity	0.8085	NPC8050
Intermediate Similarity	0.8028	NPC328682
Intermediate Similarity	0.8028	NPC54321
Intermediate Similarity	0.8028	NPC31707
Intermediate Similarity	0.8028	NPC281864
Intermediate Similarity	0.8025	NPC59028
Intermediate Similarity	0.8025	NPC92191
Intermediate Similarity	0.8025	NPC329640
Intermediate Similarity	0.8012	NPC204908
Intermediate Similarity	0.8012	NPC83198
Intermediate Similarity	0.8	NPC264850
Intermediate Similarity	0.8	NPC475557
Intermediate Similarity	0.8	NPC13916
Intermediate Similarity	0.8	NPC123948
Intermediate Similarity	0.7986	NPC118419
Intermediate Similarity	0.7975	NPC152680
Intermediate Similarity	0.7975	NPC190783
Intermediate Similarity	0.7975	NPC232386
Intermediate Similarity	0.7972	NPC262641
Intermediate Similarity	0.7958	NPC242032
Intermediate Similarity	0.7945	NPC11147
Intermediate Similarity	0.7937	NPC24465
Intermediate Similarity	0.7933	NPC128019
Intermediate Similarity	0.7933	NPC476567
Intermediate Similarity	0.7933	NPC136860
Intermediate Similarity	0.7929	NPC282496
Intermediate Similarity	0.7929	NPC233526
Intermediate Similarity	0.7917	NPC470624
Intermediate Similarity	0.7917	NPC237169
Intermediate Similarity	0.7914	NPC317145
Intermediate Similarity	0.7914	NPC317439
Intermediate Similarity	0.7914	NPC63646
Intermediate Similarity	0.7914	NPC126935
Intermediate Similarity	0.7914	NPC227060
Intermediate Similarity	0.7914	NPC65933
Intermediate Similarity	0.7914	NPC198498
Intermediate Similarity	0.7914	NPC10908
Intermediate Similarity	0.7914	NPC76682
Intermediate Similarity	0.7914	NPC115284
Intermediate Similarity	0.7914	NPC312713
Intermediate Similarity	0.7914	NPC276890
Intermediate Similarity	0.7914	NPC216929
Intermediate Similarity	0.7914	NPC172676
Intermediate Similarity	0.7914	NPC57268
Intermediate Similarity	0.7905	NPC296898
Intermediate Similarity	0.7902	NPC210674
Intermediate Similarity	0.7888	NPC474858
Intermediate Similarity	0.7879	NPC293093
Intermediate Similarity	0.7877	NPC158331
Intermediate Similarity	0.7877	NPC136750
Intermediate Similarity	0.7877	NPC266848
Intermediate Similarity	0.7872	NPC34902
Intermediate Similarity	0.7872	NPC18449
Intermediate Similarity	0.7872	NPC105513
Intermediate Similarity	0.7872	NPC121783
Intermediate Similarity	0.7866	NPC41376
Intermediate Similarity	0.7866	NPC251580
Intermediate Similarity	0.7866	NPC129518
Intermediate Similarity	0.7866	NPC12424
Intermediate Similarity	0.7862	NPC184928
Intermediate Similarity	0.7862	NPC192255
Intermediate Similarity	0.7862	NPC474017
Intermediate Similarity	0.7862	NPC141493
Intermediate Similarity	0.7848	NPC129603
Intermediate Similarity	0.7848	NPC476572
Intermediate Similarity	0.7847	NPC218856
Intermediate Similarity	0.7847	NPC170844
Intermediate Similarity	0.7847	NPC3439
Intermediate Similarity	0.7847	NPC210623
Intermediate Similarity	0.7847	NPC202582
Intermediate Similarity	0.7847	NPC273295
Intermediate Similarity	0.7847	NPC476968
Intermediate Similarity	0.7847	NPC470258
Intermediate Similarity	0.7847	NPC190629
Intermediate Similarity	0.7847	NPC285339
Intermediate Similarity	0.7847	NPC222004
Intermediate Similarity	0.7847	NPC160193
Intermediate Similarity	0.7847	NPC226788
Intermediate Similarity	0.7843	NPC51957
Intermediate Similarity	0.7843	NPC210437
Intermediate Similarity	0.7843	NPC16107
Intermediate Similarity	0.7843	NPC476144
Intermediate Similarity	0.7843	NPC106295
Intermediate Similarity	0.7832	NPC189248
Intermediate Similarity	0.7832	NPC127587
Intermediate Similarity	0.7832	NPC291847
Intermediate Similarity	0.7832	NPC202904
Intermediate Similarity	0.7832	NPC474119
Intermediate Similarity	0.7829	NPC185838
Intermediate Similarity	0.7829	NPC130926
Intermediate Similarity	0.7826	NPC169743
Intermediate Similarity	0.7823	NPC474478
Intermediate Similarity	0.7823	NPC287745
Intermediate Similarity	0.7821	NPC114124
Intermediate Similarity	0.7817	NPC203133
Intermediate Similarity	0.7817	NPC472093
Intermediate Similarity	0.7817	NPC475169
Intermediate Similarity	0.7817	NPC233410
Intermediate Similarity	0.7817	NPC17943
Intermediate Similarity	0.7817	NPC117214
Intermediate Similarity	0.7817	NPC105925
Intermediate Similarity	0.7817	NPC116907
Intermediate Similarity	0.7817	NPC251855
Intermediate Similarity	0.7817	NPC208950
Intermediate Similarity	0.7817	NPC193544
Intermediate Similarity	0.7817	NPC298757
Intermediate Similarity	0.7817	NPC221077
Intermediate Similarity	0.7817	NPC57490
Intermediate Similarity	0.7808	NPC253105
Intermediate Similarity	0.7808	NPC175067
Intermediate Similarity	0.7808	NPC261812
Intermediate Similarity	0.7808	NPC72046
Intermediate Similarity	0.7808	NPC65183
Intermediate Similarity	0.7808	NPC475856
Intermediate Similarity	0.7808	NPC204215
Intermediate Similarity	0.7808	NPC201587
Intermediate Similarity	0.7799	NPC329837
Intermediate Similarity	0.7793	NPC224157
Intermediate Similarity	0.7793	NPC476399
Intermediate Similarity	0.7793	NPC192687
Intermediate Similarity	0.7793	NPC79184
Intermediate Similarity	0.7793	NPC307042
Intermediate Similarity	0.7792	NPC246587
Intermediate Similarity	0.7792	NPC59907
Intermediate Similarity	0.7792	NPC37144
Intermediate Similarity	0.7792	NPC147390
Intermediate Similarity	0.7792	NPC7467
Intermediate Similarity	0.7792	NPC24233
Intermediate Similarity	0.7792	NPC135538
Intermediate Similarity	0.7792	NPC428
Intermediate Similarity	0.7792	NPC476571
Intermediate Similarity	0.7792	NPC475959
Intermediate Similarity	0.7785	NPC299583
Intermediate Similarity	0.7778	NPC98631
Intermediate Similarity	0.7778	NPC149008
Intermediate Similarity	0.7778	NPC283114
Intermediate Similarity	0.7778	NPC186843
Intermediate Similarity	0.7778	NPC207702
Intermediate Similarity	0.7778	NPC206615
Intermediate Similarity	0.7778	NPC329717
Intermediate Similarity	0.7778	NPC470213
Intermediate Similarity	0.7778	NPC204120
Intermediate Similarity	0.777	NPC167944
Intermediate Similarity	0.777	NPC99572
Intermediate Similarity	0.777	NPC189474
Intermediate Similarity	0.777	NPC231884
Intermediate Similarity	0.777	NPC42793
Intermediate Similarity	0.777	NPC126409
Intermediate Similarity	0.7762	NPC206882
Intermediate Similarity	0.7762	NPC76451
Intermediate Similarity	0.7762	NPC223953
Intermediate Similarity	0.7755	NPC263064
Intermediate Similarity	0.7755	NPC1474
Intermediate Similarity	0.7755	NPC196937
Intermediate Similarity	0.7744	NPC75958
Intermediate Similarity	0.774	NPC30043
Intermediate Similarity	0.774	NPC469613
Intermediate Similarity	0.774	NPC470096
Intermediate Similarity	0.774	NPC469625
Intermediate Similarity	0.774	NPC472597
Intermediate Similarity	0.774	NPC470095
Intermediate Similarity	0.7737	NPC9341
Intermediate Similarity	0.7737	NPC81067
Intermediate Similarity	0.773	NPC204947
Intermediate Similarity	0.773	NPC150879
Intermediate Similarity	0.7727	NPC476151
Intermediate Similarity	0.7727	NPC95075
Intermediate Similarity	0.7727	NPC191376
Intermediate Similarity	0.7727	NPC179825
Intermediate Similarity	0.7727	NPC321505
Intermediate Similarity	0.7727	NPC90844
Intermediate Similarity	0.7727	NPC144863
Intermediate Similarity	0.7727	NPC253883
Intermediate Similarity	0.7724	NPC469963
Intermediate Similarity	0.7724	NPC474227
Intermediate Similarity	0.7724	NPC190144

Drug Structure

NPD5307 OpenBabel08211706322D 27 28 0 0 1 0 0 0 0 0999 V2000 4.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 5.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 7 1 6 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000644
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60764
ChEBI
CAS Number

Drug Properties

Molecular Weight	373.23
ALogP	-0.5901
MLogP	3.33
XLogP	4.536
HDA	2
HBD	0
Rotatable Bonds	16
TPSA	40.16
RO5 Violation	0