NPASS drugs

Drug Information

Drug ID:	NPD5752
Drug Name:
Molecular Formula:	C23H33NO2
Canonical SMILES:	CCCN(CCc1ccc(c(c1)OCCc1ccccc1)OC)CCC
Standard InCHI:	InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
Standard InCHIKey:	YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5752

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	147
0.1-0.2	1054
0.2-0.3	3798
0.3-0.4	9431
0.4-0.5	2948
0.5-0.6	7457
0.6-0.7	4667
0.7-0.8	1315
0.8-0.85	63
0.85-0.9	9
0.9-0.95	1
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	0.9127	NPC172403
High Similarity	0.8864	NPC42793
High Similarity	0.8864	NPC231884
High Similarity	0.8864	NPC167944
High Similarity	0.8788	NPC11147
High Similarity	0.873	NPC298486
High Similarity	0.8702	NPC118419
High Similarity	0.8605	NPC301713
High Similarity	0.855	NPC160193
High Similarity	0.8529	NPC314682
Intermediate Similarity	0.8467	NPC213206
Intermediate Similarity	0.8467	NPC188163
Intermediate Similarity	0.8467	NPC328750
Intermediate Similarity	0.8467	NPC323204
Intermediate Similarity	0.8467	NPC474915
Intermediate Similarity	0.8429	NPC473934
Intermediate Similarity	0.84	NPC120075
Intermediate Similarity	0.8382	NPC193528
Intermediate Similarity	0.8284	NPC214869
Intermediate Similarity	0.8227	NPC185838
Intermediate Similarity	0.8214	NPC476567
Intermediate Similarity	0.8214	NPC136860
Intermediate Similarity	0.8214	NPC128019
Intermediate Similarity	0.8209	NPC114102
Intermediate Similarity	0.8209	NPC476570
Intermediate Similarity	0.8195	NPC155838
Intermediate Similarity	0.8182	NPC258171
Intermediate Similarity	0.8175	NPC81067
Intermediate Similarity	0.8175	NPC9341
Intermediate Similarity	0.8163	NPC247639
Intermediate Similarity	0.8163	NPC25084
Intermediate Similarity	0.8134	NPC262641
Intermediate Similarity	0.8134	NPC35961
Intermediate Similarity	0.8134	NPC52029
Intermediate Similarity	0.8134	NPC195749
Intermediate Similarity	0.812	NPC153990
Intermediate Similarity	0.8112	NPC476144
Intermediate Similarity	0.8112	NPC191376
Intermediate Similarity	0.8112	NPC179825
Intermediate Similarity	0.8112	NPC210437
Intermediate Similarity	0.8112	NPC51957
Intermediate Similarity	0.8112	NPC106295
Intermediate Similarity	0.8112	NPC16107
Intermediate Similarity	0.8112	NPC321505
Intermediate Similarity	0.8112	NPC476151
Intermediate Similarity	0.8099	NPC145304
Intermediate Similarity	0.8099	NPC130926
Intermediate Similarity	0.8088	NPC160692
Intermediate Similarity	0.808	NPC165106
Intermediate Similarity	0.8062	NPC321133
Intermediate Similarity	0.8062	NPC263835
Intermediate Similarity	0.8056	NPC476571
Intermediate Similarity	0.8056	NPC135538
Intermediate Similarity	0.8056	NPC24233
Intermediate Similarity	0.8056	NPC475959
Intermediate Similarity	0.8056	NPC246587
Intermediate Similarity	0.8056	NPC7467
Intermediate Similarity	0.8056	NPC147390
Intermediate Similarity	0.8056	NPC428
Intermediate Similarity	0.8043	NPC131204
Intermediate Similarity	0.8043	NPC301050
Intermediate Similarity	0.8043	NPC7018
Intermediate Similarity	0.8041	NPC180756
Intermediate Similarity	0.8041	NPC323443
Intermediate Similarity	0.8027	NPC475557
Intermediate Similarity	0.8015	NPC261661
Intermediate Similarity	0.8015	NPC71090
Intermediate Similarity	0.8	NPC472596
Intermediate Similarity	0.8	NPC477565
Intermediate Similarity	0.8	NPC219162
Intermediate Similarity	0.8	NPC165646
Intermediate Similarity	0.8	NPC103379
Intermediate Similarity	0.8	NPC92541
Intermediate Similarity	0.7987	NPC129603
Intermediate Similarity	0.7986	NPC115144
Intermediate Similarity	0.7986	NPC312770
Intermediate Similarity	0.7986	NPC277857
Intermediate Similarity	0.7986	NPC41473
Intermediate Similarity	0.7986	NPC204848
Intermediate Similarity	0.7986	NPC14600
Intermediate Similarity	0.7986	NPC160607
Intermediate Similarity	0.7986	NPC253429
Intermediate Similarity	0.7985	NPC251571
Intermediate Similarity	0.7984	NPC474320
Intermediate Similarity	0.7971	NPC475828
Intermediate Similarity	0.7969	NPC86947
Intermediate Similarity	0.7956	NPC6854
Intermediate Similarity	0.7956	NPC313737
Intermediate Similarity	0.7956	NPC285078
Intermediate Similarity	0.7955	NPC13020
Intermediate Similarity	0.7955	NPC279379
Intermediate Similarity	0.7955	NPC140359
Intermediate Similarity	0.7955	NPC328267
Intermediate Similarity	0.7953	NPC473264
Intermediate Similarity	0.7953	NPC475815
Intermediate Similarity	0.7953	NPC47194
Intermediate Similarity	0.7939	NPC127389
Intermediate Similarity	0.7939	NPC211992
Intermediate Similarity	0.7939	NPC290451
Intermediate Similarity	0.7934	NPC292792
Intermediate Similarity	0.7929	NPC299583
Intermediate Similarity	0.7929	NPC231572
Intermediate Similarity	0.7929	NPC210086
Intermediate Similarity	0.792	NPC55300
Intermediate Similarity	0.7907	NPC474040
Intermediate Similarity	0.7907	NPC474214
Intermediate Similarity	0.7895	NPC293701
Intermediate Similarity	0.7895	NPC114901
Intermediate Similarity	0.7895	NPC94276
Intermediate Similarity	0.7895	NPC109822
Intermediate Similarity	0.7895	NPC48990
Intermediate Similarity	0.7895	NPC105513
Intermediate Similarity	0.7895	NPC475393
Intermediate Similarity	0.7891	NPC81733
Intermediate Similarity	0.7891	NPC326316
Intermediate Similarity	0.7883	NPC130595
Intermediate Similarity	0.7883	NPC93882
Intermediate Similarity	0.7877	NPC211296
Intermediate Similarity	0.7877	NPC207824
Intermediate Similarity	0.7877	NPC60538
Intermediate Similarity	0.7867	NPC148014
Intermediate Similarity	0.7867	NPC315707
Intermediate Similarity	0.7867	NPC78359
Intermediate Similarity	0.7867	NPC65490
Intermediate Similarity	0.7867	NPC40389
Intermediate Similarity	0.7862	NPC144863
Intermediate Similarity	0.7862	NPC95075
Intermediate Similarity	0.7862	NPC253883
Intermediate Similarity	0.7862	NPC90844
Intermediate Similarity	0.7857	NPC220923
Intermediate Similarity	0.7857	NPC252107
Intermediate Similarity	0.7852	NPC186898
Intermediate Similarity	0.784	NPC137685
Intermediate Similarity	0.7836	NPC194519
Intermediate Similarity	0.7823	NPC192768
Intermediate Similarity	0.7823	NPC220858
Intermediate Similarity	0.7823	NPC88249
Intermediate Similarity	0.7823	NPC274026
Intermediate Similarity	0.7823	NPC13397
Intermediate Similarity	0.7823	NPC97221
Intermediate Similarity	0.7823	NPC151895
Intermediate Similarity	0.782	NPC470887
Intermediate Similarity	0.782	NPC255253
Intermediate Similarity	0.7808	NPC130941
Intermediate Similarity	0.7808	NPC471032
Intermediate Similarity	0.7808	NPC470935
Intermediate Similarity	0.7803	NPC126935
Intermediate Similarity	0.7803	NPC312713
Intermediate Similarity	0.7803	NPC57268
Intermediate Similarity	0.7803	NPC216929
Intermediate Similarity	0.7803	NPC172676
Intermediate Similarity	0.7803	NPC65933
Intermediate Similarity	0.7795	NPC303522
Intermediate Similarity	0.7795	NPC26524
Intermediate Similarity	0.7792	NPC256012
Intermediate Similarity	0.7792	NPC240841
Intermediate Similarity	0.7792	NPC250846
Intermediate Similarity	0.7792	NPC317272
Intermediate Similarity	0.7792	NPC268503
Intermediate Similarity	0.7792	NPC42549
Intermediate Similarity	0.7786	NPC416184
Intermediate Similarity	0.7786	NPC99078
Intermediate Similarity	0.7778	NPC58607
Intermediate Similarity	0.7778	NPC178284
Intermediate Similarity	0.7778	NPC191037
Intermediate Similarity	0.777	NPC277669
Intermediate Similarity	0.777	NPC476568
Intermediate Similarity	0.777	NPC218530
Intermediate Similarity	0.777	NPC76213
Intermediate Similarity	0.7769	NPC277460
Intermediate Similarity	0.7769	NPC310905
Intermediate Similarity	0.7769	NPC470626
Intermediate Similarity	0.7769	NPC12714
Intermediate Similarity	0.7763	NPC18402
Intermediate Similarity	0.7733	NPC80129
Intermediate Similarity	0.7733	NPC110416
Intermediate Similarity	0.7733	NPC276588
Intermediate Similarity	0.7733	NPC54379
Intermediate Similarity	0.7733	NPC207757
Intermediate Similarity	0.7733	NPC41178
Intermediate Similarity	0.7733	NPC172765
Intermediate Similarity	0.7733	NPC187022
Intermediate Similarity	0.7733	NPC295691
Intermediate Similarity	0.7733	NPC469817
Intermediate Similarity	0.7733	NPC127674
Intermediate Similarity	0.7733	NPC216459
Intermediate Similarity	0.7733	NPC2413
Intermediate Similarity	0.7733	NPC93593
Intermediate Similarity	0.7733	NPC39701
Intermediate Similarity	0.7733	NPC278799
Intermediate Similarity	0.7733	NPC189266
Intermediate Similarity	0.7733	NPC184026
Intermediate Similarity	0.7733	NPC5238
Intermediate Similarity	0.7733	NPC249797
Intermediate Similarity	0.7733	NPC204828
Intermediate Similarity	0.7733	NPC138487
Intermediate Similarity	0.7733	NPC193949
Intermediate Similarity	0.773	NPC225745
Intermediate Similarity	0.773	NPC470707
Intermediate Similarity	0.7727	NPC207613

Drug Structure

NPD5752 OpenBabel08211708292D 26 27 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 3.5000 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -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 0.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 1.7321 -0.0000 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 -1.5000 0.0000 C 0 0 0 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 -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 -3.4641 2.0000 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 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000893
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9841596
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.25
ALogP	-0.1085
MLogP	3.66
XLogP	7.058
HDA	1
HBD	0
Rotatable Bonds	15
TPSA	21.7
RO5 Violation	2