NPASS drugs

Drug Information

Drug ID:	NPD4109
Drug Name:
Molecular Formula:	C20H25NO4
Canonical SMILES:	N#CC1(CCC(CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC
Standard InCHI:	InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
Standard InCHIKey:	CFBUZOUXXHZCFB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4109

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	164
0.1-0.2	852
0.2-0.3	1765
0.3-0.4	4095
0.4-0.5	9057
0.5-0.6	3468
0.6-0.7	9130
0.7-0.8	2319
0.8-0.85	34
0.85-0.9	6
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	0.854	NPC223807
High Similarity	0.8511	NPC68779
High Similarity	0.8511	NPC5310
High Similarity	0.8511	NPC300776
High Similarity	0.8511	NPC176814
High Similarity	0.8511	NPC4982
Intermediate Similarity	0.8417	NPC241354
Intermediate Similarity	0.8288	NPC100675
Intermediate Similarity	0.8288	NPC29599
Intermediate Similarity	0.8264	NPC90431
Intermediate Similarity	0.8261	NPC280767
Intermediate Similarity	0.8252	NPC37065
Intermediate Similarity	0.8214	NPC226661
Intermediate Similarity	0.8209	NPC205502
Intermediate Similarity	0.8194	NPC113295
Intermediate Similarity	0.8182	NPC205915
Intermediate Similarity	0.8163	NPC282291
Intermediate Similarity	0.8163	NPC166137
Intermediate Similarity	0.8117	NPC205392
Intermediate Similarity	0.8117	NPC105942
Intermediate Similarity	0.8116	NPC244876
Intermediate Similarity	0.8116	NPC470887
Intermediate Similarity	0.8108	NPC253722
Intermediate Similarity	0.8108	NPC253481
Intermediate Similarity	0.8108	NPC31751
Intermediate Similarity	0.8082	NPC281780
Intermediate Similarity	0.8074	NPC159916
Intermediate Similarity	0.8069	NPC252343
Intermediate Similarity	0.8069	NPC211386
Intermediate Similarity	0.8067	NPC223185
Intermediate Similarity	0.8054	NPC273657
Intermediate Similarity	0.8054	NPC106920
Intermediate Similarity	0.8039	NPC158635
Intermediate Similarity	0.8039	NPC229882
Intermediate Similarity	0.8	NPC3221
Intermediate Similarity	0.8	NPC257589
Intermediate Similarity	0.8	NPC19890
Intermediate Similarity	0.8	NPC67247
Intermediate Similarity	0.8	NPC110958
Intermediate Similarity	0.8	NPC53305
Intermediate Similarity	0.7987	NPC118033
Intermediate Similarity	0.7987	NPC52664
Intermediate Similarity	0.7987	NPC178048
Intermediate Similarity	0.7986	NPC279379
Intermediate Similarity	0.7973	NPC147379
Intermediate Similarity	0.7972	NPC123196
Intermediate Similarity	0.7972	NPC311419
Intermediate Similarity	0.7972	NPC65935
Intermediate Similarity	0.7972	NPC319282
Intermediate Similarity	0.7972	NPC275724
Intermediate Similarity	0.7972	NPC244246
Intermediate Similarity	0.7972	NPC137427
Intermediate Similarity	0.7972	NPC215941
Intermediate Similarity	0.7971	NPC194416
Intermediate Similarity	0.7971	NPC177291
Intermediate Similarity	0.7959	NPC52968
Intermediate Similarity	0.7959	NPC231719
Intermediate Similarity	0.7947	NPC271607
Intermediate Similarity	0.7947	NPC19862
Intermediate Similarity	0.7947	NPC235195
Intermediate Similarity	0.7947	NPC280717
Intermediate Similarity	0.7945	NPC470990
Intermediate Similarity	0.7945	NPC44245
Intermediate Similarity	0.7945	NPC72796
Intermediate Similarity	0.7943	NPC92207
Intermediate Similarity	0.7943	NPC127937
Intermediate Similarity	0.7941	NPC474040
Intermediate Similarity	0.7935	NPC473773
Intermediate Similarity	0.7935	NPC475579
Intermediate Similarity	0.7933	NPC477696
Intermediate Similarity	0.7933	NPC477697
Intermediate Similarity	0.7933	NPC470811
Intermediate Similarity	0.7931	NPC475468
Intermediate Similarity	0.7919	NPC323601
Intermediate Similarity	0.7905	NPC76032
Intermediate Similarity	0.7905	NPC132723
Intermediate Similarity	0.7895	NPC3982
Intermediate Similarity	0.7891	NPC471988
Intermediate Similarity	0.7887	NPC293641
Intermediate Similarity	0.7887	NPC12022
Intermediate Similarity	0.7887	NPC20404
Intermediate Similarity	0.7887	NPC20287
Intermediate Similarity	0.7885	NPC115466
Intermediate Similarity	0.7885	NPC245615
Intermediate Similarity	0.7885	NPC473236
Intermediate Similarity	0.7885	NPC61604
Intermediate Similarity	0.7885	NPC299706
Intermediate Similarity	0.7881	NPC471876
Intermediate Similarity	0.7881	NPC473090
Intermediate Similarity	0.7877	NPC471110
Intermediate Similarity	0.7871	NPC475454
Intermediate Similarity	0.7871	NPC473579
Intermediate Similarity	0.7871	NPC473680
Intermediate Similarity	0.7871	NPC475311
Intermediate Similarity	0.7867	NPC131971
Intermediate Similarity	0.7867	NPC46180
Intermediate Similarity	0.7857	NPC31344
Intermediate Similarity	0.7857	NPC163083
Intermediate Similarity	0.7857	NPC317769
Intermediate Similarity	0.7852	NPC289690
Intermediate Similarity	0.7852	NPC51345
Intermediate Similarity	0.7852	NPC288452
Intermediate Similarity	0.7847	NPC475102
Intermediate Similarity	0.7843	NPC476336
Intermediate Similarity	0.7842	NPC201777
Intermediate Similarity	0.7832	NPC278308
Intermediate Similarity	0.7817	NPC206882
Intermediate Similarity	0.7817	NPC303680
Intermediate Similarity	0.7817	NPC213552
Intermediate Similarity	0.7817	NPC120225
Intermediate Similarity	0.7817	NPC90128
Intermediate Similarity	0.7817	NPC84076
Intermediate Similarity	0.7812	NPC470637
Intermediate Similarity	0.781	NPC474214
Intermediate Similarity	0.78	NPC246474
Intermediate Similarity	0.78	NPC162851
Intermediate Similarity	0.78	NPC218092
Intermediate Similarity	0.7793	NPC469480
Intermediate Similarity	0.7792	NPC96930
Intermediate Similarity	0.7792	NPC236166
Intermediate Similarity	0.7792	NPC32017
Intermediate Similarity	0.7786	NPC71090
Intermediate Similarity	0.7785	NPC186316
Intermediate Similarity	0.7785	NPC265335
Intermediate Similarity	0.7785	NPC284409
Intermediate Similarity	0.7778	NPC304622
Intermediate Similarity	0.7778	NPC476748
Intermediate Similarity	0.777	NPC230968
Intermediate Similarity	0.777	NPC267064
Intermediate Similarity	0.777	NPC102260
Intermediate Similarity	0.7763	NPC469615
Intermediate Similarity	0.7763	NPC304956
Intermediate Similarity	0.7763	NPC160378
Intermediate Similarity	0.7762	NPC123228
Intermediate Similarity	0.7762	NPC151167
Intermediate Similarity	0.7762	NPC276466
Intermediate Similarity	0.7762	NPC5018
Intermediate Similarity	0.7762	NPC123722
Intermediate Similarity	0.7754	NPC234956
Intermediate Similarity	0.7754	NPC474320
Intermediate Similarity	0.7754	NPC37858
Intermediate Similarity	0.7748	NPC176586
Intermediate Similarity	0.7748	NPC210354
Intermediate Similarity	0.7746	NPC289459
Intermediate Similarity	0.7746	NPC173608
Intermediate Similarity	0.7742	NPC125570
Intermediate Similarity	0.7742	NPC216223
Intermediate Similarity	0.7742	NPC298647
Intermediate Similarity	0.7742	NPC145569
Intermediate Similarity	0.7742	NPC273358
Intermediate Similarity	0.7742	NPC292206
Intermediate Similarity	0.7742	NPC471852
Intermediate Similarity	0.774	NPC239302
Intermediate Similarity	0.774	NPC230219
Intermediate Similarity	0.7736	NPC478055
Intermediate Similarity	0.7736	NPC163635
Intermediate Similarity	0.773	NPC21238
Intermediate Similarity	0.7724	NPC477705
Intermediate Similarity	0.7724	NPC195292
Intermediate Similarity	0.7724	NPC142985
Intermediate Similarity	0.7724	NPC477694
Intermediate Similarity	0.7718	NPC471152
Intermediate Similarity	0.7714	NPC216929
Intermediate Similarity	0.7714	NPC172676
Intermediate Similarity	0.7714	NPC126935
Intermediate Similarity	0.7714	NPC312713
Intermediate Similarity	0.7714	NPC57268
Intermediate Similarity	0.7714	NPC127389
Intermediate Similarity	0.7714	NPC290451
Intermediate Similarity	0.7714	NPC65933
Intermediate Similarity	0.7712	NPC53884
Intermediate Similarity	0.7712	NPC163898
Intermediate Similarity	0.7712	NPC469683
Intermediate Similarity	0.7712	NPC258671
Intermediate Similarity	0.7712	NPC307205
Intermediate Similarity	0.7708	NPC184733
Intermediate Similarity	0.7708	NPC210674
Intermediate Similarity	0.7708	NPC470084
Intermediate Similarity	0.7708	NPC129570
Intermediate Similarity	0.7708	NPC21867
Intermediate Similarity	0.7708	NPC45774
Intermediate Similarity	0.7708	NPC282703
Intermediate Similarity	0.7708	NPC128208
Intermediate Similarity	0.7708	NPC11258
Intermediate Similarity	0.7707	NPC56184
Intermediate Similarity	0.7707	NPC476434
Intermediate Similarity	0.7707	NPC267091
Intermediate Similarity	0.7704	NPC303522
Intermediate Similarity	0.7704	NPC165106
Intermediate Similarity	0.7704	NPC109241
Intermediate Similarity	0.7698	NPC227217
Intermediate Similarity	0.7698	NPC117780
Intermediate Similarity	0.7698	NPC95614
Intermediate Similarity	0.7698	NPC165133
Intermediate Similarity	0.7698	NPC56214
Intermediate Similarity	0.7698	NPC242885
Intermediate Similarity	0.7698	NPC232316
Intermediate Similarity	0.7692	NPC12854
Intermediate Similarity	0.7692	NPC470618
Intermediate Similarity	0.7692	NPC145527

Drug Structure

NPD4109 OpenBabel08211704332D 26 28 0 0 1 0 0 0 0 0999 V2000 0.5176 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 -1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 -2.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -3.1907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 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 -4.0816 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -2.1907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1031 -3.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -3.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 -4.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -5.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 3 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000752
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	151170
ChEBI
CAS Number

Drug Properties

Molecular Weight	343.18
ALogP	-1.4919
MLogP	3.11
XLogP	2.787
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	79.55
RO5 Violation	0