NPASS drugs

Drug Information

Drug ID:	NPD7201
Drug Name:
Molecular Formula:	C29H31F3N2O3
Canonical SMILES:	CN=C([C@H](N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1)O
Standard InCHI:	InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
Standard InCHIKey:	DKMACHNQISHMDN-RPLLCQBOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7201

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	221
0.1-0.2	1212
0.2-0.3	5335
0.3-0.4	7359
0.4-0.5	4927
0.5-0.6	9289
0.6-0.7	1918
0.7-0.8	472
0.8-0.85	133
0.85-0.9	24
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	0.8758	NPC185838
High Similarity	0.8675	NPC314682
High Similarity	0.8645	NPC179825
High Similarity	0.8645	NPC321505
High Similarity	0.8645	NPC191376
High Similarity	0.8642	NPC233650
High Similarity	0.8618	NPC188163
High Similarity	0.8618	NPC474915
High Similarity	0.8618	NPC213206
High Similarity	0.8618	NPC328750
High Similarity	0.859	NPC24233
High Similarity	0.859	NPC476571
High Similarity	0.859	NPC147390
High Similarity	0.859	NPC135538
High Similarity	0.859	NPC246587
High Similarity	0.859	NPC428
High Similarity	0.8589	NPC134858
High Similarity	0.8544	NPC476568
High Similarity	0.8535	NPC92541
High Similarity	0.8535	NPC219162
High Similarity	0.8526	NPC476151
High Similarity	0.8506	NPC128019
High Similarity	0.8506	NPC476567
High Similarity	0.8506	NPC136860
Intermediate Similarity	0.8491	NPC26601
Intermediate Similarity	0.8485	NPC210140
Intermediate Similarity	0.8485	NPC150879
Intermediate Similarity	0.8481	NPC97221
Intermediate Similarity	0.8481	NPC88249
Intermediate Similarity	0.8481	NPC151895
Intermediate Similarity	0.8481	NPC220858
Intermediate Similarity	0.8481	NPC192768
Intermediate Similarity	0.8457	NPC216816
Intermediate Similarity	0.8434	NPC66573
Intermediate Similarity	0.8428	NPC81733
Intermediate Similarity	0.8428	NPC326316
Intermediate Similarity	0.8418	NPC477565
Intermediate Similarity	0.8418	NPC103379
Intermediate Similarity	0.8418	NPC60538
Intermediate Similarity	0.8418	NPC207824
Intermediate Similarity	0.8408	NPC51957
Intermediate Similarity	0.8408	NPC95075
Intermediate Similarity	0.8408	NPC16107
Intermediate Similarity	0.8408	NPC476144
Intermediate Similarity	0.8408	NPC106295
Intermediate Similarity	0.8408	NPC210437
Intermediate Similarity	0.8408	NPC90844
Intermediate Similarity	0.8408	NPC144863
Intermediate Similarity	0.8408	NPC253883
Intermediate Similarity	0.8405	NPC27410
Intermediate Similarity	0.8405	NPC166014
Intermediate Similarity	0.8385	NPC189266
Intermediate Similarity	0.8385	NPC278799
Intermediate Similarity	0.8385	NPC127674
Intermediate Similarity	0.8385	NPC295691
Intermediate Similarity	0.8385	NPC54379
Intermediate Similarity	0.8385	NPC5238
Intermediate Similarity	0.8385	NPC276588
Intermediate Similarity	0.8385	NPC184026
Intermediate Similarity	0.8385	NPC193949
Intermediate Similarity	0.8385	NPC172765
Intermediate Similarity	0.8385	NPC39701
Intermediate Similarity	0.8385	NPC249797
Intermediate Similarity	0.8385	NPC204828
Intermediate Similarity	0.8385	NPC469817
Intermediate Similarity	0.8385	NPC110416
Intermediate Similarity	0.8385	NPC207757
Intermediate Similarity	0.8385	NPC2413
Intermediate Similarity	0.8364	NPC169743
Intermediate Similarity	0.8354	NPC130941
Intermediate Similarity	0.8354	NPC7467
Intermediate Similarity	0.8333	NPC186063
Intermediate Similarity	0.8333	NPC247639
Intermediate Similarity	0.8333	NPC25084
Intermediate Similarity	0.8313	NPC317272
Intermediate Similarity	0.8313	NPC250846
Intermediate Similarity	0.8313	NPC268503
Intermediate Similarity	0.8313	NPC42549
Intermediate Similarity	0.8313	NPC277669
Intermediate Similarity	0.8313	NPC76213
Intermediate Similarity	0.8313	NPC256012
Intermediate Similarity	0.8313	NPC240841
Intermediate Similarity	0.8242	NPC60186
Intermediate Similarity	0.8239	NPC475959
Intermediate Similarity	0.8193	NPC324144
Intermediate Similarity	0.8171	NPC476572
Intermediate Similarity	0.816	NPC99659
Intermediate Similarity	0.816	NPC244112
Intermediate Similarity	0.816	NPC325871
Intermediate Similarity	0.8155	NPC306555
Intermediate Similarity	0.8155	NPC145832
Intermediate Similarity	0.8155	NPC298979
Intermediate Similarity	0.8155	NPC81218
Intermediate Similarity	0.8155	NPC117188
Intermediate Similarity	0.8155	NPC205421
Intermediate Similarity	0.8155	NPC12053
Intermediate Similarity	0.8155	NPC158376
Intermediate Similarity	0.8155	NPC474931
Intermediate Similarity	0.8144	NPC96603
Intermediate Similarity	0.8144	NPC78222
Intermediate Similarity	0.8144	NPC477563
Intermediate Similarity	0.8144	NPC196447
Intermediate Similarity	0.8144	NPC136508
Intermediate Similarity	0.8144	NPC13504
Intermediate Similarity	0.8144	NPC306843
Intermediate Similarity	0.8144	NPC253043
Intermediate Similarity	0.8144	NPC212794
Intermediate Similarity	0.8137	NPC274026
Intermediate Similarity	0.8121	NPC111485
Intermediate Similarity	0.811	NPC170503
Intermediate Similarity	0.811	NPC126519
Intermediate Similarity	0.811	NPC203784
Intermediate Similarity	0.8098	NPC477564
Intermediate Similarity	0.8098	NPC2295
Intermediate Similarity	0.8095	NPC81247
Intermediate Similarity	0.8095	NPC35627
Intermediate Similarity	0.8095	NPC476573
Intermediate Similarity	0.8084	NPC1229
Intermediate Similarity	0.8084	NPC475393
Intermediate Similarity	0.8079	NPC160193
Intermediate Similarity	0.8072	NPC266753
Intermediate Similarity	0.8072	NPC477559
Intermediate Similarity	0.8072	NPC306902
Intermediate Similarity	0.8072	NPC160298
Intermediate Similarity	0.8072	NPC232924
Intermediate Similarity	0.8056	NPC234318
Intermediate Similarity	0.805	NPC130926
Intermediate Similarity	0.8049	NPC187022
Intermediate Similarity	0.8049	NPC41178
Intermediate Similarity	0.8049	NPC138487
Intermediate Similarity	0.8049	NPC76079
Intermediate Similarity	0.8049	NPC80129
Intermediate Similarity	0.8049	NPC216459
Intermediate Similarity	0.8046	NPC195538
Intermediate Similarity	0.8037	NPC82285
Intermediate Similarity	0.8037	NPC233029
Intermediate Similarity	0.8037	NPC210148
Intermediate Similarity	0.8037	NPC133011
Intermediate Similarity	0.8036	NPC238530
Intermediate Similarity	0.8036	NPC121275
Intermediate Similarity	0.8036	NPC284183
Intermediate Similarity	0.8036	NPC276944
Intermediate Similarity	0.8036	NPC232514
Intermediate Similarity	0.8036	NPC4138
Intermediate Similarity	0.8034	NPC318805
Intermediate Similarity	0.8034	NPC41122
Intermediate Similarity	0.8025	NPC470925
Intermediate Similarity	0.8012	NPC475215
Intermediate Similarity	0.8012	NPC108434
Intermediate Similarity	0.8012	NPC477080
Intermediate Similarity	0.8012	NPC59028
Intermediate Similarity	0.8012	NPC92191
Intermediate Similarity	0.8	NPC131204
Intermediate Similarity	0.8	NPC147091
Intermediate Similarity	0.8	NPC146288
Intermediate Similarity	0.8	NPC476202
Intermediate Similarity	0.8	NPC301050
Intermediate Similarity	0.7989	NPC126284
Intermediate Similarity	0.7988	NPC13916
Intermediate Similarity	0.7988	NPC264850
Intermediate Similarity	0.7975	NPC52475
Intermediate Similarity	0.7965	NPC2314
Intermediate Similarity	0.7953	NPC168753
Intermediate Similarity	0.7953	NPC118274
Intermediate Similarity	0.7949	NPC253429
Intermediate Similarity	0.7947	NPC172403
Intermediate Similarity	0.7944	NPC85381
Intermediate Similarity	0.7929	NPC24465
Intermediate Similarity	0.7929	NPC225774
Intermediate Similarity	0.7927	NPC18614
Intermediate Similarity	0.7927	NPC37272
Intermediate Similarity	0.791	NPC249996
Intermediate Similarity	0.7907	NPC239775
Intermediate Similarity	0.7904	NPC221864
Intermediate Similarity	0.7898	NPC248642
Intermediate Similarity	0.7892	NPC31311
Intermediate Similarity	0.7892	NPC234392
Intermediate Similarity	0.7882	NPC24264
Intermediate Similarity	0.7882	NPC219341
Intermediate Similarity	0.7882	NPC476432
Intermediate Similarity	0.7875	NPC294249
Intermediate Similarity	0.7866	NPC476579
Intermediate Similarity	0.7861	NPC66341
Intermediate Similarity	0.7861	NPC477020
Intermediate Similarity	0.7861	NPC192135
Intermediate Similarity	0.7857	NPC271388
Intermediate Similarity	0.7857	NPC235143
Intermediate Similarity	0.7857	NPC230956
Intermediate Similarity	0.7857	NPC119649
Intermediate Similarity	0.7857	NPC205255
Intermediate Similarity	0.7853	NPC156576
Intermediate Similarity	0.7849	NPC477562
Intermediate Similarity	0.7849	NPC26240
Intermediate Similarity	0.7849	NPC69712
Intermediate Similarity	0.7849	NPC109925
Intermediate Similarity	0.7844	NPC79328
Intermediate Similarity	0.7841	NPC286119
Intermediate Similarity	0.7836	NPC247389
Intermediate Similarity	0.7829	NPC114364
Intermediate Similarity	0.7829	NPC320223

Drug Structure

NPD7201 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 0.8660 4.5000 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 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 4.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 -2.5981 1.5000 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 -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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 4.0000 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 -0.8660 2.5000 0.0000 C 0 0 1 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 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 3.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 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 -0.8660 5.5000 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 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 14 1 1 0 0 0 24 34 1 0 0 0 0 25 26 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 6 0 0 0 27 34 1 0 0 0 0 28 33 2 3 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000034
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23727689
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.23
ALogP	0.5262
MLogP	3.77
XLogP	8.829
HDA	3
HBD	1
Rotatable Bonds	16
TPSA	54.29
RO5 Violation	1