NPASS drugs

Drug Information

Drug ID:	NPD3977
Drug Name:
Molecular Formula:	C20H23F3N2O2
Canonical SMILES:	COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)OC(F)(F)F
Standard InCHI:	InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
Standard InCHIKey:	ZIWFCOIGUNPHPM-HKUYNNGSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3977

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	203
0.1-0.2	1242
0.2-0.3	6842
0.3-0.4	5807
0.4-0.5	6121
0.5-0.6	9180
0.6-0.7	1254
0.7-0.8	239
0.8-0.85	2
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	0.8052	NPC477564
Intermediate Similarity	0.8052	NPC2295
Intermediate Similarity	0.7986	NPC217277
Intermediate Similarity	0.7949	NPC29647
Intermediate Similarity	0.7908	NPC207824
Intermediate Similarity	0.7908	NPC60538
Intermediate Similarity	0.7834	NPC126519
Intermediate Similarity	0.7834	NPC170503
Intermediate Similarity	0.7834	NPC203784
Intermediate Similarity	0.7806	NPC277669
Intermediate Similarity	0.7806	NPC76213
Intermediate Similarity	0.7785	NPC79328
Intermediate Similarity	0.7785	NPC314682
Intermediate Similarity	0.7778	NPC51957
Intermediate Similarity	0.7778	NPC16107
Intermediate Similarity	0.7778	NPC210437
Intermediate Similarity	0.7778	NPC106295
Intermediate Similarity	0.7778	NPC476151
Intermediate Similarity	0.7778	NPC476144
Intermediate Similarity	0.777	NPC253429
Intermediate Similarity	0.7736	NPC7393
Intermediate Similarity	0.7733	NPC474915
Intermediate Similarity	0.7733	NPC213206
Intermediate Similarity	0.7733	NPC328750
Intermediate Similarity	0.7733	NPC188163
Intermediate Similarity	0.773	NPC328267
Intermediate Similarity	0.7727	NPC7467
Intermediate Similarity	0.7677	NPC477565
Intermediate Similarity	0.7677	NPC103379
Intermediate Similarity	0.7658	NPC80129
Intermediate Similarity	0.7658	NPC187022
Intermediate Similarity	0.7619	NPC160692
Intermediate Similarity	0.7607	NPC195392
Intermediate Similarity	0.7586	NPC471306
Intermediate Similarity	0.7586	NPC471321
Intermediate Similarity	0.7546	NPC209377
Intermediate Similarity	0.7535	NPC471315
Intermediate Similarity	0.7535	NPC471314
Intermediate Similarity	0.7532	NPC185838
Intermediate Similarity	0.7517	NPC172403
Intermediate Similarity	0.7516	NPC128019
Intermediate Similarity	0.7516	NPC476567
Intermediate Similarity	0.7516	NPC136860
Intermediate Similarity	0.75	NPC56887
Intermediate Similarity	0.75	NPC223077
Intermediate Similarity	0.75	NPC81247
Intermediate Similarity	0.75	NPC470925
Intermediate Similarity	0.75	NPC476573
Intermediate Similarity	0.75	NPC304659
Intermediate Similarity	0.75	NPC193853
Intermediate Similarity	0.75	NPC86144
Intermediate Similarity	0.75	NPC35627
Intermediate Similarity	0.7485	NPC475393
Intermediate Similarity	0.7468	NPC326316
Intermediate Similarity	0.7468	NPC81733
Intermediate Similarity	0.7465	NPC211992
Intermediate Similarity	0.7438	NPC189266
Intermediate Similarity	0.7438	NPC2413
Intermediate Similarity	0.7438	NPC204828
Intermediate Similarity	0.7438	NPC216459
Intermediate Similarity	0.7438	NPC138487
Intermediate Similarity	0.7438	NPC184026
Intermediate Similarity	0.7438	NPC172765
Intermediate Similarity	0.7438	NPC295691
Intermediate Similarity	0.7438	NPC41178
Intermediate Similarity	0.7438	NPC469817
Intermediate Similarity	0.7438	NPC278799
Intermediate Similarity	0.7438	NPC207757
Intermediate Similarity	0.7438	NPC110416
Intermediate Similarity	0.7438	NPC39701
Intermediate Similarity	0.7438	NPC249797
Intermediate Similarity	0.7438	NPC193949
Intermediate Similarity	0.7438	NPC127674
Intermediate Similarity	0.7438	NPC5238
Intermediate Similarity	0.7438	NPC54379
Intermediate Similarity	0.7438	NPC276588
Intermediate Similarity	0.7436	NPC179825
Intermediate Similarity	0.7436	NPC321505
Intermediate Similarity	0.7436	NPC191376
Intermediate Similarity	0.7432	NPC118419
Intermediate Similarity	0.7426	NPC21890
Intermediate Similarity	0.7417	NPC231163
Intermediate Similarity	0.7417	NPC318591
Intermediate Similarity	0.7391	NPC146288
Intermediate Similarity	0.7389	NPC135538
Intermediate Similarity	0.7389	NPC428
Intermediate Similarity	0.7389	NPC476571
Intermediate Similarity	0.7389	NPC147390
Intermediate Similarity	0.7389	NPC475959
Intermediate Similarity	0.7389	NPC24233
Intermediate Similarity	0.7389	NPC246587
Intermediate Similarity	0.7388	NPC186469
Intermediate Similarity	0.7381	NPC66341
Intermediate Similarity	0.7381	NPC477020
Intermediate Similarity	0.7381	NPC192135
Intermediate Similarity	0.7378	NPC189470
Intermediate Similarity	0.7355	NPC294249
Intermediate Similarity	0.7349	NPC204947
Intermediate Similarity	0.7346	NPC476572
Intermediate Similarity	0.7333	NPC121275
Intermediate Similarity	0.7333	NPC2770
Intermediate Similarity	0.7333	NPC284183
Intermediate Similarity	0.7333	NPC39103
Intermediate Similarity	0.7333	NPC4138
Intermediate Similarity	0.7329	NPC123323
Intermediate Similarity	0.7325	NPC253883
Intermediate Similarity	0.7325	NPC144863
Intermediate Similarity	0.7325	NPC90844
Intermediate Similarity	0.7325	NPC95075
Intermediate Similarity	0.731	NPC243454
Intermediate Similarity	0.731	NPC475479
Intermediate Similarity	0.7308	NPC130926
Intermediate Similarity	0.7297	NPC160193
Intermediate Similarity	0.7292	NPC298486
Intermediate Similarity	0.7285	NPC11147
Intermediate Similarity	0.7284	NPC31311
Intermediate Similarity	0.7284	NPC234392
Intermediate Similarity	0.7273	NPC323204
Intermediate Similarity	0.7267	NPC239584
Intermediate Similarity	0.7267	NPC325568
Intermediate Similarity	0.7262	NPC69712
Intermediate Similarity	0.7262	NPC6152
Intermediate Similarity	0.7262	NPC477562
Intermediate Similarity	0.7262	NPC109925
Intermediate Similarity	0.7262	NPC26240
Intermediate Similarity	0.7255	NPC211468
Intermediate Similarity	0.7255	NPC170170
Intermediate Similarity	0.7255	NPC219233
Intermediate Similarity	0.7233	NPC92541
Intermediate Similarity	0.7233	NPC219162
Intermediate Similarity	0.7222	NPC325871
Intermediate Similarity	0.7222	NPC93593
Intermediate Similarity	0.7222	NPC99659
Intermediate Similarity	0.7219	NPC475215
Intermediate Similarity	0.7219	NPC108434
Intermediate Similarity	0.7212	NPC80759
Intermediate Similarity	0.7212	NPC79402
Intermediate Similarity	0.7209	NPC119068
Intermediate Similarity	0.7209	NPC40496
Intermediate Similarity	0.7208	NPC323123
Intermediate Similarity	0.7206	NPC97811
Intermediate Similarity	0.7203	NPC471308
Intermediate Similarity	0.7203	NPC53596
Intermediate Similarity	0.7203	NPC160120
Intermediate Similarity	0.7203	NPC17388
Intermediate Similarity	0.7203	NPC321133
Intermediate Similarity	0.7203	NPC289330
Intermediate Similarity	0.7195	NPC221864
Intermediate Similarity	0.7193	NPC293093
Intermediate Similarity	0.719	NPC193528
Intermediate Similarity	0.7188	NPC192768
Intermediate Similarity	0.7188	NPC97221
Intermediate Similarity	0.7188	NPC88249
Intermediate Similarity	0.7188	NPC151895
Intermediate Similarity	0.7188	NPC220858
Intermediate Similarity	0.7178	NPC247639
Intermediate Similarity	0.7178	NPC25084
Intermediate Similarity	0.7176	NPC232386
Intermediate Similarity	0.7176	NPC152680
Intermediate Similarity	0.7176	NPC190783
Intermediate Similarity	0.7169	NPC1229
Intermediate Similarity	0.7168	NPC474506
Intermediate Similarity	0.7168	NPC230276
Intermediate Similarity	0.7168	NPC32413
Intermediate Similarity	0.7168	NPC257269
Intermediate Similarity	0.716	NPC152212
Intermediate Similarity	0.7152	NPC235143
Intermediate Similarity	0.7152	NPC271388
Intermediate Similarity	0.7152	NPC166014
Intermediate Similarity	0.7152	NPC306902
Intermediate Similarity	0.7152	NPC160298
Intermediate Similarity	0.7152	NPC266753
Intermediate Similarity	0.7152	NPC230956
Intermediate Similarity	0.7152	NPC205255
Intermediate Similarity	0.7152	NPC27410
Intermediate Similarity	0.7152	NPC232924
Intermediate Similarity	0.7152	NPC477559
Intermediate Similarity	0.7152	NPC119649
Intermediate Similarity	0.7143	NPC476568
Intermediate Similarity	0.7143	NPC141739
Intermediate Similarity	0.7143	NPC136112
Intermediate Similarity	0.7126	NPC238530
Intermediate Similarity	0.7126	NPC232514
Intermediate Similarity	0.7126	NPC276944
Intermediate Similarity	0.7117	NPC244112
Intermediate Similarity	0.711	NPC474507
Intermediate Similarity	0.711	NPC258695
Intermediate Similarity	0.711	NPC267408
Intermediate Similarity	0.711	NPC470879
Intermediate Similarity	0.7099	NPC26601
Intermediate Similarity	0.7099	NPC210148
Intermediate Similarity	0.7099	NPC233029
Intermediate Similarity	0.7093	NPC112575
Intermediate Similarity	0.7093	NPC476577
Intermediate Similarity	0.7093	NPC173416
Intermediate Similarity	0.7093	NPC148709
Intermediate Similarity	0.7086	NPC135772
Intermediate Similarity	0.7083	NPC264850
Intermediate Similarity	0.7083	NPC13916
Intermediate Similarity	0.7083	NPC219341

Drug Structure

NPD3977 OpenBabel08211704332D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.5981 4.5000 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 2.5981 1.5000 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 -1.7321 -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 -1.7321 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 -4.3301 2.5000 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 1.5000 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 0.8660 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 -3.4641 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 1 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 -0.0000 1.0000 0.0000 C 0 0 1 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 -1.5981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 15 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 6 0 0 0 18 26 1 0 0 0 0 19 14 1 6 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000470
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9821217
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.17
ALogP	0.5383
MLogP	2.89
XLogP	5.565
HDA	2
HBD	2
Rotatable Bonds	11
TPSA	42.52
RO5 Violation	1