NPASS drugs

Drug Information

Drug ID:	NPD4880
Drug Name:	S-33516
Molecular Formula:	C22H19F2N
Canonical SMILES:	Fc1ccc(cc1)c1[nH]c(c2c1C1CCC2CC1)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C22H19F2N/c23-17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20(19)22(25-21)16-7-11-18(24)12-8-16/h5-14,25H,1-4H2
Standard InCHIKey:	PJFSTCAIAQWJBR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4880

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	753
0.1-0.2	4185
0.2-0.3	13504
0.3-0.4	8569
0.4-0.5	1971
0.5-0.6	1215
0.6-0.7	527
0.7-0.8	155
0.8-0.85	6
0.85-0.9	5
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	0.8667	NPC473930
High Similarity	0.8593	NPC475450
High Similarity	0.8561	NPC312092
High Similarity	0.8519	NPC475428
High Similarity	0.8507	NPC473762
Intermediate Similarity	0.8496	NPC250361
Intermediate Similarity	0.8444	NPC473587
Intermediate Similarity	0.8321	NPC179365
Intermediate Similarity	0.8276	NPC477134
Intermediate Similarity	0.806	NPC41174
Intermediate Similarity	0.8041	NPC33421
Intermediate Similarity	0.7987	NPC470233
Intermediate Similarity	0.7986	NPC22079
Intermediate Similarity	0.7862	NPC59084
Intermediate Similarity	0.7843	NPC41257
Intermediate Similarity	0.7808	NPC473868
Intermediate Similarity	0.7808	NPC63157
Intermediate Similarity	0.7793	NPC88097
Intermediate Similarity	0.7785	NPC21605
Intermediate Similarity	0.7778	NPC286427
Intermediate Similarity	0.7762	NPC198988
Intermediate Similarity	0.7761	NPC54102
Intermediate Similarity	0.7761	NPC162689
Intermediate Similarity	0.774	NPC284635
Intermediate Similarity	0.774	NPC2949
Intermediate Similarity	0.7727	NPC206819
Intermediate Similarity	0.7727	NPC56765
Intermediate Similarity	0.7727	NPC318065
Intermediate Similarity	0.7708	NPC325252
Intermediate Similarity	0.7708	NPC218268
Intermediate Similarity	0.7682	NPC53947
Intermediate Similarity	0.7681	NPC122718
Intermediate Similarity	0.7662	NPC216643
Intermediate Similarity	0.7619	NPC469780
Intermediate Similarity	0.7619	NPC469761
Intermediate Similarity	0.7619	NPC469767
Intermediate Similarity	0.7619	NPC469784
Intermediate Similarity	0.7619	NPC469779
Intermediate Similarity	0.7619	NPC469768
Intermediate Similarity	0.7619	NPC115611
Intermediate Similarity	0.7619	NPC469783
Intermediate Similarity	0.7613	NPC221786
Intermediate Similarity	0.7613	NPC474880
Intermediate Similarity	0.7613	NPC475990
Intermediate Similarity	0.76	NPC129042
Intermediate Similarity	0.76	NPC288838
Intermediate Similarity	0.7586	NPC96102
Intermediate Similarity	0.7586	NPC261195
Intermediate Similarity	0.7586	NPC29886
Intermediate Similarity	0.7584	NPC242556
Intermediate Similarity	0.758	NPC162799
Intermediate Similarity	0.7568	NPC469766
Intermediate Similarity	0.7564	NPC229173
Intermediate Similarity	0.7564	NPC215584
Intermediate Similarity	0.7564	NPC44773
Intermediate Similarity	0.7556	NPC81561
Intermediate Similarity	0.7551	NPC73767
Intermediate Similarity	0.7547	NPC154293
Intermediate Similarity	0.7534	NPC84911
Intermediate Similarity	0.7534	NPC105127
Intermediate Similarity	0.75	NPC187951
Intermediate Similarity	0.75	NPC124005
Intermediate Similarity	0.7481	NPC148140
Intermediate Similarity	0.7468	NPC325903
Intermediate Similarity	0.7432	NPC110126
Intermediate Similarity	0.7431	NPC82295
Intermediate Similarity	0.7417	NPC204141
Intermediate Similarity	0.7415	NPC125746
Intermediate Similarity	0.7407	NPC97525
Intermediate Similarity	0.7391	NPC215519
Intermediate Similarity	0.7386	NPC37548
Intermediate Similarity	0.7383	NPC279081
Intermediate Similarity	0.7372	NPC184476
Intermediate Similarity	0.7368	NPC63545
Intermediate Similarity	0.7358	NPC90723
Intermediate Similarity	0.7355	NPC200743
Intermediate Similarity	0.732	NPC469811
Intermediate Similarity	0.732	NPC201380
Intermediate Similarity	0.732	NPC179787
Intermediate Similarity	0.7308	NPC38736
Intermediate Similarity	0.7308	NPC207726
Intermediate Similarity	0.7303	NPC470440
Intermediate Similarity	0.7303	NPC314372
Intermediate Similarity	0.7285	NPC190296
Intermediate Similarity	0.7284	NPC474897
Intermediate Similarity	0.7284	NPC194411
Intermediate Similarity	0.7278	NPC135141
Intermediate Similarity	0.7278	NPC92796
Intermediate Similarity	0.7273	NPC321911
Intermediate Similarity	0.7273	NPC2272
Intermediate Similarity	0.7267	NPC230002
Intermediate Similarity	0.7255	NPC143872
Intermediate Similarity	0.725	NPC472587
Intermediate Similarity	0.7229	NPC6093
Intermediate Similarity	0.7226	NPC24678
Intermediate Similarity	0.7226	NPC105818
Intermediate Similarity	0.7222	NPC201700
Intermediate Similarity	0.7215	NPC76982
Intermediate Similarity	0.7205	NPC71132
Intermediate Similarity	0.7197	NPC471458
Intermediate Similarity	0.7197	NPC470507
Intermediate Similarity	0.719	NPC159856
Intermediate Similarity	0.7186	NPC300688
Intermediate Similarity	0.7186	NPC198339
Intermediate Similarity	0.7181	NPC251722
Intermediate Similarity	0.7181	NPC314102
Intermediate Similarity	0.7171	NPC20144
Intermediate Similarity	0.717	NPC474791
Intermediate Similarity	0.717	NPC67056
Intermediate Similarity	0.7169	NPC151939
Intermediate Similarity	0.716	NPC165201
Intermediate Similarity	0.7152	NPC275305
Intermediate Similarity	0.7152	NPC285469
Intermediate Similarity	0.7152	NPC51054
Intermediate Similarity	0.7152	NPC37423
Intermediate Similarity	0.7143	NPC271797
Intermediate Similarity	0.7143	NPC317105
Intermediate Similarity	0.7143	NPC302191
Intermediate Similarity	0.7143	NPC21174
Intermediate Similarity	0.7134	NPC469786
Intermediate Similarity	0.7134	NPC73952
Intermediate Similarity	0.7134	NPC259644
Intermediate Similarity	0.7134	NPC469763
Intermediate Similarity	0.7134	NPC469760
Intermediate Similarity	0.7134	NPC469765
Intermediate Similarity	0.7134	NPC25008
Intermediate Similarity	0.7133	NPC169433
Intermediate Similarity	0.7126	NPC176199
Intermediate Similarity	0.7126	NPC215795
Intermediate Similarity	0.7125	NPC473320
Intermediate Similarity	0.7117	NPC63751
Intermediate Similarity	0.7115	NPC148592
Intermediate Similarity	0.7108	NPC280852
Intermediate Similarity	0.7107	NPC299594
Intermediate Similarity	0.7101	NPC476566
Intermediate Similarity	0.7097	NPC471957
Intermediate Similarity	0.7089	NPC80597
Intermediate Similarity	0.7089	NPC75540
Intermediate Similarity	0.7089	NPC212376
Intermediate Similarity	0.7089	NPC70922
Intermediate Similarity	0.7089	NPC211572
Intermediate Similarity	0.7089	NPC476219
Intermediate Similarity	0.7086	NPC104483
Intermediate Similarity	0.7081	NPC16667
Intermediate Similarity	0.7081	NPC470203
Intermediate Similarity	0.7067	NPC150259
Intermediate Similarity	0.7066	NPC68354
Intermediate Similarity	0.7063	NPC6436
Intermediate Similarity	0.7048	NPC189812
Intermediate Similarity	0.7048	NPC329688
Intermediate Similarity	0.7044	NPC469785
Intermediate Similarity	0.7037	NPC271734
Intermediate Similarity	0.7037	NPC194640
Intermediate Similarity	0.7035	NPC119700
Intermediate Similarity	0.703	NPC201634
Intermediate Similarity	0.7025	NPC200214
Intermediate Similarity	0.7019	NPC470204
Intermediate Similarity	0.7019	NPC122141
Intermediate Similarity	0.7018	NPC476319
Intermediate Similarity	0.7018	NPC473189
Intermediate Similarity	0.7012	NPC317430
Intermediate Similarity	0.7	NPC19679
Intermediate Similarity	0.7	NPC316910
Intermediate Similarity	0.7	NPC236711
Intermediate Similarity	0.7	NPC469762
Intermediate Similarity	0.7	NPC117027
Remote Similarity	0.6994	NPC34271
Remote Similarity	0.6994	NPC470508
Remote Similarity	0.6989	NPC181502
Remote Similarity	0.6989	NPC85066
Remote Similarity	0.6988	NPC477611
Remote Similarity	0.6988	NPC472123
Remote Similarity	0.6987	NPC114209
Remote Similarity	0.6981	NPC476297
Remote Similarity	0.6977	NPC99428
Remote Similarity	0.697	NPC280548
Remote Similarity	0.6962	NPC216713
Remote Similarity	0.6962	NPC470823
Remote Similarity	0.6957	NPC317031
Remote Similarity	0.6951	NPC474561
Remote Similarity	0.6951	NPC49954
Remote Similarity	0.6937	NPC141353
Remote Similarity	0.6933	NPC8104
Remote Similarity	0.6928	NPC6982
Remote Similarity	0.6923	NPC213468
Remote Similarity	0.6918	NPC141926
Remote Similarity	0.6899	NPC40070
Remote Similarity	0.6894	NPC167635
Remote Similarity	0.6879	NPC470111
Remote Similarity	0.6875	NPC46358
Remote Similarity	0.6875	NPC34844
Remote Similarity	0.6864	NPC59269
Remote Similarity	0.686	NPC472294
Remote Similarity	0.6857	NPC206967
Remote Similarity	0.6849	NPC476140
Remote Similarity	0.6848	NPC109447
Remote Similarity	0.6848	NPC160105
Remote Similarity	0.6829	NPC311276
Remote Similarity	0.6829	NPC247987
Remote Similarity	0.6829	NPC40779

Drug Structure

NPD4880 OpenBabel08211706322D 26 30 0 0 1 0 0 0 0 0999 V2000 -1.2541 -3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -3.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -2.3004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5130 -2.7464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8253 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 1.5160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -0.3890 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 0.2030 0.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011186
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	335.15
ALogP	0.9492
MLogP	3.55
XLogP	7.136
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	15.79
RO5 Violation	1