NPASS drugs

Drug Information

Drug ID:	NPD6658
Drug Name:
Molecular Formula:	C26H35NO4
Canonical SMILES:	CCOc1cc(ccc1OCC)CC1=NCCc2c1cc(OC(C)C)c(c2)OC(C)C
Standard InCHI:	InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3
Standard InCHIKey:	APMMVXSVJLZZRR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6658

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	166
0.1-0.2	1091
0.2-0.3	3403
0.3-0.4	9186
0.4-0.5	3196
0.5-0.6	8300
0.6-0.7	4783
0.7-0.8	739
0.8-0.85	26
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	0.8467	NPC58661
Intermediate Similarity	0.8467	NPC301713
Intermediate Similarity	0.8357	NPC476570
Intermediate Similarity	0.8312	NPC216816
Intermediate Similarity	0.8298	NPC214869
Intermediate Similarity	0.8278	NPC476568
Intermediate Similarity	0.8243	NPC5462
Intermediate Similarity	0.8227	NPC114102
Intermediate Similarity	0.8156	NPC195749
Intermediate Similarity	0.8156	NPC52029
Intermediate Similarity	0.8156	NPC35961
Intermediate Similarity	0.8138	NPC14600
Intermediate Similarity	0.8138	NPC204848
Intermediate Similarity	0.8138	NPC160607
Intermediate Similarity	0.8138	NPC312770
Intermediate Similarity	0.8138	NPC41473
Intermediate Similarity	0.8133	NPC115144
Intermediate Similarity	0.8133	NPC277857
Intermediate Similarity	0.8125	NPC11147
Intermediate Similarity	0.8085	NPC155838
Intermediate Similarity	0.8082	NPC299583
Intermediate Similarity	0.8079	NPC470935
Intermediate Similarity	0.8079	NPC471032
Intermediate Similarity	0.8042	NPC118419
Intermediate Similarity	0.8014	NPC251571
Intermediate Similarity	0.8014	NPC153990
Intermediate Similarity	0.7973	NPC188163
Intermediate Similarity	0.7973	NPC213206
Intermediate Similarity	0.7973	NPC474915
Intermediate Similarity	0.7973	NPC328750
Intermediate Similarity	0.7956	NPC263835
Intermediate Similarity	0.7952	NPC476202
Intermediate Similarity	0.795	NPC66573
Intermediate Similarity	0.7922	NPC127402
Intermediate Similarity	0.7908	NPC182119
Intermediate Similarity	0.7905	NPC314682
Intermediate Similarity	0.7892	NPC195538
Intermediate Similarity	0.7887	NPC186898
Intermediate Similarity	0.7871	NPC18614
Intermediate Similarity	0.7862	NPC6854
Intermediate Similarity	0.7862	NPC313737
Intermediate Similarity	0.7862	NPC285078
Intermediate Similarity	0.7857	NPC249996
Intermediate Similarity	0.7857	NPC276665
Intermediate Similarity	0.7857	NPC265473
Intermediate Similarity	0.7826	NPC90984
Intermediate Similarity	0.7823	NPC167944
Intermediate Similarity	0.7823	NPC231884
Intermediate Similarity	0.7823	NPC42793
Intermediate Similarity	0.7808	NPC218530
Intermediate Similarity	0.7806	NPC52475
Intermediate Similarity	0.78	NPC222039
Intermediate Similarity	0.78	NPC100478
Intermediate Similarity	0.7794	NPC9341
Intermediate Similarity	0.7794	NPC81067
Intermediate Similarity	0.7793	NPC93882
Intermediate Similarity	0.7793	NPC130595
Intermediate Similarity	0.7785	NPC77572
Intermediate Similarity	0.7771	NPC107602
Intermediate Similarity	0.777	NPC193528
Intermediate Similarity	0.7763	NPC313414
Intermediate Similarity	0.7754	NPC43275
Intermediate Similarity	0.775	NPC179250
Intermediate Similarity	0.775	NPC50380
Intermediate Similarity	0.7748	NPC476567
Intermediate Similarity	0.7748	NPC136860
Intermediate Similarity	0.7748	NPC128019
Intermediate Similarity	0.7742	NPC478189
Intermediate Similarity	0.7727	NPC470019
Intermediate Similarity	0.7722	NPC247639
Intermediate Similarity	0.7722	NPC25084
Intermediate Similarity	0.7721	NPC47194
Intermediate Similarity	0.7718	NPC296898
Intermediate Similarity	0.7712	NPC473934
Intermediate Similarity	0.7704	NPC165106
Intermediate Similarity	0.7683	NPC474953
Intermediate Similarity	0.7667	NPC477837
Intermediate Similarity	0.7667	NPC477838
Intermediate Similarity	0.7662	NPC476144
Intermediate Similarity	0.7662	NPC210437
Intermediate Similarity	0.7662	NPC106295
Intermediate Similarity	0.7662	NPC51957
Intermediate Similarity	0.7662	NPC16107
Intermediate Similarity	0.766	NPC471314
Intermediate Similarity	0.766	NPC471315
Intermediate Similarity	0.7655	NPC470706
Intermediate Similarity	0.7651	NPC254610
Intermediate Similarity	0.7651	NPC207721
Intermediate Similarity	0.7647	NPC130926
Intermediate Similarity	0.7647	NPC185838
Intermediate Similarity	0.7643	NPC275027
Intermediate Similarity	0.7639	NPC172403
Intermediate Similarity	0.7626	NPC474320
Intermediate Similarity	0.7625	NPC69360
Intermediate Similarity	0.7622	NPC29477
Intermediate Similarity	0.7616	NPC323204
Intermediate Similarity	0.7613	NPC24233
Intermediate Similarity	0.7613	NPC476571
Intermediate Similarity	0.7613	NPC147390
Intermediate Similarity	0.7613	NPC475959
Intermediate Similarity	0.7613	NPC7467
Intermediate Similarity	0.7613	NPC428
Intermediate Similarity	0.7613	NPC246587
Intermediate Similarity	0.7613	NPC135538
Intermediate Similarity	0.761	NPC180756
Intermediate Similarity	0.761	NPC323443
Intermediate Similarity	0.7609	NPC120075
Intermediate Similarity	0.7607	NPC68328
Intermediate Similarity	0.7606	NPC211218
Intermediate Similarity	0.7603	NPC308885
Intermediate Similarity	0.7603	NPC255550
Intermediate Similarity	0.7591	NPC473264
Intermediate Similarity	0.7591	NPC475815
Intermediate Similarity	0.759	NPC474051
Intermediate Similarity	0.7589	NPC57268
Intermediate Similarity	0.7589	NPC312713
Intermediate Similarity	0.7589	NPC216929
Intermediate Similarity	0.7589	NPC172676
Intermediate Similarity	0.7589	NPC65933
Intermediate Similarity	0.7589	NPC126935
Intermediate Similarity	0.7586	NPC147247
Intermediate Similarity	0.7586	NPC246974
Intermediate Similarity	0.7572	NPC318805
Intermediate Similarity	0.7572	NPC41122
Intermediate Similarity	0.7562	NPC206736
Intermediate Similarity	0.7562	NPC195766
Intermediate Similarity	0.7554	NPC474040
Intermediate Similarity	0.7554	NPC474214
Intermediate Similarity	0.7552	NPC62101
Intermediate Similarity	0.7552	NPC95733
Intermediate Similarity	0.7551	NPC471953
Intermediate Similarity	0.755	NPC212850
Intermediate Similarity	0.755	NPC189724
Intermediate Similarity	0.755	NPC83289
Intermediate Similarity	0.7548	NPC179825
Intermediate Similarity	0.7548	NPC476151
Intermediate Similarity	0.7548	NPC191376
Intermediate Similarity	0.7548	NPC321505
Intermediate Similarity	0.7546	NPC54125
Intermediate Similarity	0.7546	NPC89199
Intermediate Similarity	0.7535	NPC71090
Intermediate Similarity	0.7535	NPC298486
Intermediate Similarity	0.7535	NPC261661
Intermediate Similarity	0.7534	NPC160193
Intermediate Similarity	0.7532	NPC145304
Intermediate Similarity	0.7517	NPC41331
Intermediate Similarity	0.7517	NPC98745
Intermediate Similarity	0.7517	NPC191302
Intermediate Similarity	0.7517	NPC475828
Intermediate Similarity	0.7517	NPC157740
Intermediate Similarity	0.7517	NPC99798
Intermediate Similarity	0.7517	NPC291449
Intermediate Similarity	0.7516	NPC329837
Intermediate Similarity	0.7515	NPC475794
Intermediate Similarity	0.75	NPC256369
Intermediate Similarity	0.75	NPC234318
Intermediate Similarity	0.7486	NPC85381
Intermediate Similarity	0.7485	NPC475393
Intermediate Similarity	0.7483	NPC470887
Intermediate Similarity	0.7483	NPC279379
Intermediate Similarity	0.7471	NPC474607
Intermediate Similarity	0.7468	NPC247298
Intermediate Similarity	0.7466	NPC31707
Intermediate Similarity	0.7465	NPC290451
Intermediate Similarity	0.7465	NPC127389
Intermediate Similarity	0.7455	NPC304846
Intermediate Similarity	0.7452	NPC207824
Intermediate Similarity	0.7452	NPC477565
Intermediate Similarity	0.7452	NPC103379
Intermediate Similarity	0.7452	NPC60538
Intermediate Similarity	0.7452	NPC219162
Intermediate Similarity	0.7452	NPC211296
Intermediate Similarity	0.7452	NPC92541
Intermediate Similarity	0.7448	NPC156944
Intermediate Similarity	0.7448	NPC251466
Intermediate Similarity	0.7447	NPC471308
Intermediate Similarity	0.7447	NPC53596
Intermediate Similarity	0.7447	NPC289330
Intermediate Similarity	0.7447	NPC17388
Intermediate Similarity	0.7447	NPC160120
Intermediate Similarity	0.7438	NPC93593
Intermediate Similarity	0.7436	NPC95075
Intermediate Similarity	0.7436	NPC253883
Intermediate Similarity	0.7436	NPC90844
Intermediate Similarity	0.7436	NPC144863
Intermediate Similarity	0.7431	NPC48990
Intermediate Similarity	0.7431	NPC18449
Intermediate Similarity	0.7431	NPC34902
Intermediate Similarity	0.7431	NPC94276
Intermediate Similarity	0.7431	NPC109822
Intermediate Similarity	0.7431	NPC121783
Intermediate Similarity	0.7431	NPC293701
Intermediate Similarity	0.7431	NPC114901
Intermediate Similarity	0.7427	NPC474650
Intermediate Similarity	0.7425	NPC231371
Intermediate Similarity	0.7419	NPC327623
Intermediate Similarity	0.7413	NPC30462
Intermediate Similarity	0.7405	NPC274026
Intermediate Similarity	0.7405	NPC192768
Intermediate Similarity	0.7405	NPC151895

Drug Structure

NPD6658 OpenBabel08211710072D 31 33 0 0 0 0 0 0 0 0999 V2000 6.9282 2.0000 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 -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 -1.7321 -1.0000 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 6.9282 3.0000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 4.3301 1.5000 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 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 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 1.7321 2.0000 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 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 24 1 0 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013073
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3052867
ChEBI
CAS Number

Drug Properties

Molecular Weight	425.26
ALogP	0.1656
MLogP	3.77
XLogP	5.284
HDA	1
HBD	0
Rotatable Bonds	16
TPSA	49.28
RO5 Violation	1