NPASS drugs

Drug Information

Drug ID:	NPD7261
Drug Name:
Molecular Formula:	C29H36F2N2O3
Canonical SMILES:	COc1cc(CN(CCN(CCC(c2ccc(cc2)F)c2ccc(cc2)F)C)C)cc(c1OC)OC
Standard InCHI:	InChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3
Standard InCHIKey:	NOMSFNRBXCWAIE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7261

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	242
0.1-0.2	1231
0.2-0.3	5285
0.3-0.4	7852
0.4-0.5	4058
0.5-0.6	8149
0.6-0.7	3368
0.7-0.8	681
0.8-0.85	24
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	0.8451	NPC172403
Intermediate Similarity	0.8232	NPC63646
Intermediate Similarity	0.8232	NPC115284
Intermediate Similarity	0.8232	NPC317145
Intermediate Similarity	0.8232	NPC10908
Intermediate Similarity	0.8232	NPC227060
Intermediate Similarity	0.8232	NPC317439
Intermediate Similarity	0.8232	NPC276890
Intermediate Similarity	0.8232	NPC76682
Intermediate Similarity	0.8232	NPC198498
Intermediate Similarity	0.82	NPC314682
Intermediate Similarity	0.8182	NPC129518
Intermediate Similarity	0.8182	NPC41376
Intermediate Similarity	0.8182	NPC12424
Intermediate Similarity	0.8182	NPC251580
Intermediate Similarity	0.8146	NPC188163
Intermediate Similarity	0.8146	NPC213206
Intermediate Similarity	0.8146	NPC474915
Intermediate Similarity	0.8146	NPC328750
Intermediate Similarity	0.8084	NPC293093
Intermediate Similarity	0.8038	NPC114124
Intermediate Similarity	0.8	NPC167944
Intermediate Similarity	0.8	NPC42793
Intermediate Similarity	0.8	NPC231884
Intermediate Similarity	0.7988	NPC475479
Intermediate Similarity	0.7988	NPC264850
Intermediate Similarity	0.7988	NPC13916
Intermediate Similarity	0.7988	NPC243454
Intermediate Similarity	0.7959	NPC160193
Intermediate Similarity	0.7941	NPC195538
Intermediate Similarity	0.7941	NPC239584
Intermediate Similarity	0.7941	NPC286119
Intermediate Similarity	0.7937	NPC123323
Intermediate Similarity	0.7935	NPC110337
Intermediate Similarity	0.7935	NPC185838
Intermediate Similarity	0.7927	NPC24465
Intermediate Similarity	0.7922	NPC136860
Intermediate Similarity	0.7922	NPC128019
Intermediate Similarity	0.7922	NPC476567
Intermediate Similarity	0.7898	NPC59907
Intermediate Similarity	0.7898	NPC7467
Intermediate Similarity	0.7898	NPC37144
Intermediate Similarity	0.7895	NPC223690
Intermediate Similarity	0.7895	NPC217748
Intermediate Similarity	0.7895	NPC285931
Intermediate Similarity	0.7895	NPC239824
Intermediate Similarity	0.7895	NPC311973
Intermediate Similarity	0.7895	NPC30779
Intermediate Similarity	0.7895	NPC476202
Intermediate Similarity	0.7895	NPC185639
Intermediate Similarity	0.7895	NPC229373
Intermediate Similarity	0.7895	NPC258657
Intermediate Similarity	0.7895	NPC15414
Intermediate Similarity	0.7895	NPC328155
Intermediate Similarity	0.7895	NPC271013
Intermediate Similarity	0.7895	NPC290582
Intermediate Similarity	0.7895	NPC49075
Intermediate Similarity	0.7895	NPC299990
Intermediate Similarity	0.7895	NPC181796
Intermediate Similarity	0.7895	NPC279228
Intermediate Similarity	0.7895	NPC73492
Intermediate Similarity	0.7895	NPC54654
Intermediate Similarity	0.7895	NPC90998
Intermediate Similarity	0.7895	NPC251735
Intermediate Similarity	0.7895	NPC7715
Intermediate Similarity	0.7895	NPC182052
Intermediate Similarity	0.7895	NPC8836
Intermediate Similarity	0.7895	NPC104196
Intermediate Similarity	0.7895	NPC42663
Intermediate Similarity	0.7895	NPC222661
Intermediate Similarity	0.7895	NPC290005
Intermediate Similarity	0.7892	NPC83198
Intermediate Similarity	0.7892	NPC204908
Intermediate Similarity	0.7888	NPC25084
Intermediate Similarity	0.7888	NPC247639
Intermediate Similarity	0.7885	NPC473934
Intermediate Similarity	0.7849	NPC302275
Intermediate Similarity	0.7849	NPC167116
Intermediate Similarity	0.7849	NPC274716
Intermediate Similarity	0.7849	NPC254441
Intermediate Similarity	0.7848	NPC219162
Intermediate Similarity	0.7848	NPC92541
Intermediate Similarity	0.7844	NPC168753
Intermediate Similarity	0.7844	NPC118274
Intermediate Similarity	0.784	NPC476572
Intermediate Similarity	0.7838	NPC262641
Intermediate Similarity	0.7834	NPC16107
Intermediate Similarity	0.7834	NPC179825
Intermediate Similarity	0.7834	NPC191376
Intermediate Similarity	0.7834	NPC210437
Intermediate Similarity	0.7834	NPC476144
Intermediate Similarity	0.7834	NPC106295
Intermediate Similarity	0.7834	NPC321505
Intermediate Similarity	0.7834	NPC476151
Intermediate Similarity	0.7834	NPC51957
Intermediate Similarity	0.7831	NPC204947
Intermediate Similarity	0.7826	NPC325871
Intermediate Similarity	0.7826	NPC244112
Intermediate Similarity	0.7826	NPC99659
Intermediate Similarity	0.7815	NPC11147
Intermediate Similarity	0.7805	NPC60186
Intermediate Similarity	0.7803	NPC16357
Intermediate Similarity	0.7803	NPC302245
Intermediate Similarity	0.7803	NPC249996
Intermediate Similarity	0.7803	NPC95426
Intermediate Similarity	0.7798	NPC19520
Intermediate Similarity	0.7798	NPC239775
Intermediate Similarity	0.7798	NPC149090
Intermediate Similarity	0.7785	NPC24233
Intermediate Similarity	0.7785	NPC135538
Intermediate Similarity	0.7785	NPC428
Intermediate Similarity	0.7785	NPC476571
Intermediate Similarity	0.7785	NPC246587
Intermediate Similarity	0.7785	NPC147390
Intermediate Similarity	0.7785	NPC475959
Intermediate Similarity	0.7778	NPC477886
Intermediate Similarity	0.7759	NPC116465
Intermediate Similarity	0.7759	NPC212237
Intermediate Similarity	0.7759	NPC139783
Intermediate Similarity	0.7759	NPC65312
Intermediate Similarity	0.7751	NPC152680
Intermediate Similarity	0.7751	NPC190783
Intermediate Similarity	0.7751	NPC232386
Intermediate Similarity	0.775	NPC81733
Intermediate Similarity	0.775	NPC326316
Intermediate Similarity	0.7736	NPC477565
Intermediate Similarity	0.7736	NPC103379
Intermediate Similarity	0.7733	NPC118419
Intermediate Similarity	0.773	NPC129603
Intermediate Similarity	0.7722	NPC90844
Intermediate Similarity	0.7722	NPC95075
Intermediate Similarity	0.7722	NPC144863
Intermediate Similarity	0.7722	NPC253883
Intermediate Similarity	0.7716	NPC80129
Intermediate Similarity	0.7716	NPC187022
Intermediate Similarity	0.7714	NPC275680
Intermediate Similarity	0.7714	NPC22115
Intermediate Similarity	0.7707	NPC130926
Intermediate Similarity	0.7677	NPC323204
Intermediate Similarity	0.7673	NPC130941
Intermediate Similarity	0.767	NPC11296
Intermediate Similarity	0.767	NPC48490
Intermediate Similarity	0.767	NPC281581
Intermediate Similarity	0.767	NPC206900
Intermediate Similarity	0.767	NPC82457
Intermediate Similarity	0.767	NPC175890
Intermediate Similarity	0.767	NPC274661
Intermediate Similarity	0.7657	NPC14507
Intermediate Similarity	0.7657	NPC47077
Intermediate Similarity	0.7651	NPC475393
Intermediate Similarity	0.764	NPC127402
Intermediate Similarity	0.7636	NPC205255
Intermediate Similarity	0.7636	NPC271388
Intermediate Similarity	0.7636	NPC119649
Intermediate Similarity	0.7636	NPC235143
Intermediate Similarity	0.7636	NPC230956
Intermediate Similarity	0.7633	NPC75958
Intermediate Similarity	0.7627	NPC473716
Intermediate Similarity	0.7627	NPC191132
Intermediate Similarity	0.7627	NPC41122
Intermediate Similarity	0.7627	NPC475597
Intermediate Similarity	0.7627	NPC60295
Intermediate Similarity	0.7627	NPC318805
Intermediate Similarity	0.7625	NPC60538
Intermediate Similarity	0.7625	NPC207824
Intermediate Similarity	0.7625	NPC211296
Intermediate Similarity	0.7619	NPC150879
Intermediate Similarity	0.7619	NPC105513
Intermediate Similarity	0.7605	NPC225774
Intermediate Similarity	0.759	NPC80759
Intermediate Similarity	0.759	NPC79402
Intermediate Similarity	0.7588	NPC10871
Intermediate Similarity	0.7584	NPC478093
Intermediate Similarity	0.7584	NPC24260
Intermediate Similarity	0.7578	NPC220858
Intermediate Similarity	0.7578	NPC88249
Intermediate Similarity	0.7578	NPC192768
Intermediate Similarity	0.7578	NPC151895
Intermediate Similarity	0.7578	NPC97221
Intermediate Similarity	0.7576	NPC221864
Intermediate Similarity	0.7576	NPC7393
Intermediate Similarity	0.7576	NPC216816
Intermediate Similarity	0.7572	NPC474507
Intermediate Similarity	0.7569	NPC475961
Intermediate Similarity	0.7569	NPC15805
Intermediate Similarity	0.7569	NPC254625
Intermediate Similarity	0.7566	NPC160692
Intermediate Similarity	0.7561	NPC146288
Intermediate Similarity	0.756	NPC24264
Intermediate Similarity	0.756	NPC219341
Intermediate Similarity	0.756	NPC476432
Intermediate Similarity	0.756	NPC250846
Intermediate Similarity	0.756	NPC317272
Intermediate Similarity	0.756	NPC240841
Intermediate Similarity	0.756	NPC256012
Intermediate Similarity	0.756	NPC268503
Intermediate Similarity	0.756	NPC42549
Intermediate Similarity	0.7558	NPC148709
Intermediate Similarity	0.7558	NPC476577
Intermediate Similarity	0.7558	NPC173416

Drug Structure

NPD7261 OpenBabel08211711362D 36 38 0 0 0 0 0 0 0 0999 V2000 -6.0622 2.5000 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 0.0000 -2.0000 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 1.7321 0.0000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -1.7321 -0.0000 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 -1.7321 1.0000 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 -0.0000 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 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -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 -7.7942 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 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 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 22 2 0 0 0 0 7 11 2 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 2 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 27 29 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014407
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	602534
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.27
ALogP	0.6625
MLogP	3.88
XLogP	6.339
HDA	2
HBD	0
Rotatable Bonds	20
TPSA	34.17
RO5 Violation	2