NPASS drugs

Drug Information

Drug ID:	NPD4297
Drug Name:	Lxr-623
Molecular Formula:	C21H12ClF5N2
Canonical SMILES:	Fc1ccc(cc1)c1n(Cc2ccc(cc2Cl)F)nc2c1cccc2C(F)(F)F
Standard InCHI:	InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
Standard InCHIKey:	KYWWJENKIMRJBI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4297

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	992
0.1-0.2	9671
0.2-0.3	13342
0.3-0.4	3959
0.4-0.5	2001
0.5-0.6	789
0.6-0.7	136
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6982	NPC477887
Remote Similarity	0.6899	NPC473930
Remote Similarity	0.6882	NPC316910
Remote Similarity	0.6836	NPC471579
Remote Similarity	0.6757	NPC471593
Remote Similarity	0.6744	NPC477591
Remote Similarity	0.6727	NPC477890
Remote Similarity	0.6725	NPC476464
Remote Similarity	0.671	NPC122718
Remote Similarity	0.6646	NPC312092
Remote Similarity	0.6646	NPC473762
Remote Similarity	0.6645	NPC54102
Remote Similarity	0.6645	NPC162689
Remote Similarity	0.6625	NPC475450
Remote Similarity	0.6606	NPC284635
Remote Similarity	0.6604	NPC473587
Remote Similarity	0.6562	NPC475428
Remote Similarity	0.6545	NPC315348
Remote Similarity	0.6545	NPC32002
Remote Similarity	0.6524	NPC314102
Remote Similarity	0.6524	NPC251722
Remote Similarity	0.6522	NPC179365
Remote Similarity	0.6519	NPC250361
Remote Similarity	0.6509	NPC288838
Remote Similarity	0.6503	NPC314919
Remote Similarity	0.6485	NPC169433
Remote Similarity	0.646	NPC22079
Remote Similarity	0.6452	NPC215519
Remote Similarity	0.6446	NPC104483
Remote Similarity	0.6441	NPC317105
Remote Similarity	0.6429	NPC20144
Remote Similarity	0.6424	NPC105127
Remote Similarity	0.6424	NPC150259
Remote Similarity	0.6421	NPC316018
Remote Similarity	0.6421	NPC316359
Remote Similarity	0.6421	NPC314058
Remote Similarity	0.6421	NPC315617
Remote Similarity	0.642	NPC215584
Remote Similarity	0.642	NPC44773
Remote Similarity	0.6416	NPC325903
Remote Similarity	0.6407	NPC59084
Remote Similarity	0.6405	NPC148140
Remote Similarity	0.6402	NPC198988
Remote Similarity	0.64	NPC216643
Remote Similarity	0.6395	NPC53947
Remote Similarity	0.6395	NPC40070
Remote Similarity	0.6382	NPC317031
Remote Similarity	0.6374	NPC21605
Remote Similarity	0.6369	NPC473868
Remote Similarity	0.6369	NPC63157
Remote Similarity	0.6364	NPC325252
Remote Similarity	0.6364	NPC81561
Remote Similarity	0.6364	NPC96102
Remote Similarity	0.6358	NPC187036
Remote Similarity	0.6358	NPC470233
Remote Similarity	0.6353	NPC86288
Remote Similarity	0.6347	NPC88097
Remote Similarity	0.6347	NPC110126
Remote Similarity	0.6329	NPC46358
Remote Similarity	0.6325	NPC84911
Remote Similarity	0.631	NPC469780
Remote Similarity	0.631	NPC2949
Remote Similarity	0.631	NPC469779
Remote Similarity	0.631	NPC469783
Remote Similarity	0.631	NPC469768
Remote Similarity	0.631	NPC115611
Remote Similarity	0.631	NPC469784
Remote Similarity	0.631	NPC469761
Remote Similarity	0.631	NPC469767
Remote Similarity	0.6303	NPC325599
Remote Similarity	0.6301	NPC33421
Remote Similarity	0.6286	NPC476219
Remote Similarity	0.6272	NPC469766
Remote Similarity	0.6271	NPC41257
Remote Similarity	0.6266	NPC41174
Remote Similarity	0.6265	NPC29886
Remote Similarity	0.6265	NPC261195
Remote Similarity	0.6265	NPC218268
Remote Similarity	0.6257	NPC83381
Remote Similarity	0.625	NPC73767
Remote Similarity	0.625	NPC51054
Remote Similarity	0.6237	NPC472193
Remote Similarity	0.6228	NPC125746
Remote Similarity	0.6221	NPC63545
Remote Similarity	0.622	NPC82295
Remote Similarity	0.6215	NPC286427
Remote Similarity	0.6213	NPC279081
Remote Similarity	0.6194	NPC192209
Remote Similarity	0.6193	NPC476297
Remote Similarity	0.6185	NPC179787
Remote Similarity	0.6185	NPC469811
Remote Similarity	0.6185	NPC477134
Remote Similarity	0.6185	NPC201380
Remote Similarity	0.6185	NPC470111
Remote Similarity	0.618	NPC92796
Remote Similarity	0.618	NPC135141
Remote Similarity	0.618	NPC56765
Remote Similarity	0.618	NPC318065
Remote Similarity	0.618	NPC206819
Remote Similarity	0.6176	NPC476454
Remote Similarity	0.6167	NPC162799
Remote Similarity	0.6163	NPC285731
Remote Similarity	0.6158	NPC115049
Remote Similarity	0.6149	NPC321911
Remote Similarity	0.6149	NPC187951
Remote Similarity	0.6145	NPC229173
Remote Similarity	0.6144	NPC296163
Remote Similarity	0.614	NPC190296
Remote Similarity	0.6136	NPC138842
Remote Similarity	0.6133	NPC2165
Remote Similarity	0.6133	NPC195507
Remote Similarity	0.6127	NPC143872
Remote Similarity	0.6118	NPC230002
Remote Similarity	0.6118	NPC238499
Remote Similarity	0.6111	NPC478185
Remote Similarity	0.609	NPC476566
Remote Similarity	0.6089	NPC221786
Remote Similarity	0.6089	NPC6436
Remote Similarity	0.6089	NPC474880
Remote Similarity	0.6089	NPC475990
Remote Similarity	0.6076	NPC317564
Remote Similarity	0.6069	NPC159856
Remote Similarity	0.6069	NPC314372
Remote Similarity	0.6069	NPC470440
Remote Similarity	0.6069	NPC204141
Remote Similarity	0.6037	NPC9856
Remote Similarity	0.6034	NPC129042
Remote Similarity	0.6026	NPC302790
Remote Similarity	0.6023	NPC105818
Remote Similarity	0.6023	NPC24678
Remote Similarity	0.6022	NPC297034
Remote Similarity	0.6012	NPC476950
Remote Similarity	0.6011	NPC207726
Remote Similarity	0.6011	NPC38736
Remote Similarity	0.6	NPC293487
Remote Similarity	0.6	NPC471957
Remote Similarity	0.5989	NPC478184
Remote Similarity	0.5989	NPC194640
Remote Similarity	0.5989	NPC288785
Remote Similarity	0.5989	NPC90723
Remote Similarity	0.5989	NPC478182
Remote Similarity	0.5987	NPC313449
Remote Similarity	0.5978	NPC63751
Remote Similarity	0.5968	NPC477611
Remote Similarity	0.5967	NPC81229
Remote Similarity	0.5967	NPC255229
Remote Similarity	0.5967	NPC122141
Remote Similarity	0.5966	NPC124005
Remote Similarity	0.5966	NPC37548
Remote Similarity	0.5966	NPC2272
Remote Similarity	0.5962	NPC288232
Remote Similarity	0.5957	NPC293472
Remote Similarity	0.5955	NPC200743
Remote Similarity	0.5955	NPC73952
Remote Similarity	0.5955	NPC469763
Remote Similarity	0.5955	NPC469765
Remote Similarity	0.5955	NPC469760
Remote Similarity	0.5955	NPC281094
Remote Similarity	0.5955	NPC259644
Remote Similarity	0.5955	NPC469786
Remote Similarity	0.5955	NPC25008
Remote Similarity	0.5946	NPC194411
Remote Similarity	0.5946	NPC474897
Remote Similarity	0.5944	NPC236711
Remote Similarity	0.5943	NPC478186
Remote Similarity	0.5934	NPC470203
Remote Similarity	0.5934	NPC225018
Remote Similarity	0.5932	NPC148592
Remote Similarity	0.5924	NPC478183
Remote Similarity	0.5922	NPC75540
Remote Similarity	0.5922	NPC80597
Remote Similarity	0.5922	NPC212376
Remote Similarity	0.5922	NPC211572
Remote Similarity	0.5922	NPC70922
Remote Similarity	0.592	NPC242556
Remote Similarity	0.5915	NPC476140
Remote Similarity	0.5914	NPC201634
Remote Similarity	0.5912	NPC91958
Remote Similarity	0.5912	NPC67056
Remote Similarity	0.5904	NPC280852
Remote Similarity	0.5901	NPC182570
Remote Similarity	0.5901	NPC265605
Remote Similarity	0.5901	NPC48564
Remote Similarity	0.5899	NPC470823
Remote Similarity	0.5899	NPC216713
Remote Similarity	0.5896	NPC277157
Remote Similarity	0.5889	NPC469785
Remote Similarity	0.5879	NPC470204
Remote Similarity	0.5876	NPC161550
Remote Similarity	0.5873	NPC59269
Remote Similarity	0.5866	NPC141926
Remote Similarity	0.5866	NPC200214
Remote Similarity	0.5866	NPC161108
Remote Similarity	0.5864	NPC192270
Remote Similarity	0.586	NPC116961
Remote Similarity	0.5856	NPC469762
Remote Similarity	0.5856	NPC129721
Remote Similarity	0.5851	NPC329688
Remote Similarity	0.5851	NPC37423
Remote Similarity	0.5851	NPC189812

Drug Structure

NPD4297 OpenBabel08211705262D 29 32 0 0 0 0 0 0 0 0999 V2000 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 2.8681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -3.9487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -3.9487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.5827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 N 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	422.06
ALogP	2.8266
MLogP	2.89
XLogP	7.577
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	17.82
RO5 Violation	1