NPASS drugs

Drug Information

Drug ID:	NPD5436
Drug Name:	Ag-24322
Molecular Formula:	C23H20F2N6
Canonical SMILES:	CCNCc1cncc(c1C)c1ccc2c(c1)/c(=C/1N=c3c(=N1)cc(cc3F)F)/[nH][nH]2
Standard InCHI:	InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26,30-31H,3,9H2,1-2H3/b23-21+
Standard InCHIKey:	RBOKLZGCVRXGEP-XTQSDGFTSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5436

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	821
0.1-0.2	8570
0.2-0.3	14575
0.3-0.4	3460
0.4-0.5	1396
0.5-0.6	1258
0.6-0.7	624
0.7-0.8	180
0.8-0.85	6
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	0.8077	NPC314102
Intermediate Similarity	0.8077	NPC251722
Intermediate Similarity	0.8072	NPC215584
Intermediate Similarity	0.8072	NPC44773
Intermediate Similarity	0.8037	NPC470233
Intermediate Similarity	0.8012	NPC56765
Intermediate Similarity	0.7975	NPC53947
Intermediate Similarity	0.7925	NPC469783
Intermediate Similarity	0.7925	NPC469768
Intermediate Similarity	0.7925	NPC469779
Intermediate Similarity	0.7925	NPC469784
Intermediate Similarity	0.7925	NPC469761
Intermediate Similarity	0.7925	NPC469767
Intermediate Similarity	0.7925	NPC469780
Intermediate Similarity	0.7901	NPC288838
Intermediate Similarity	0.7879	NPC325903
Intermediate Similarity	0.7875	NPC469766
Intermediate Similarity	0.787	NPC90723
Intermediate Similarity	0.7862	NPC73767
Intermediate Similarity	0.7862	NPC110126
Intermediate Similarity	0.7848	NPC105127
Intermediate Similarity	0.7848	NPC84911
Intermediate Similarity	0.7805	NPC321911
Intermediate Similarity	0.7799	NPC169433
Intermediate Similarity	0.7798	NPC318065
Intermediate Similarity	0.7798	NPC206819
Intermediate Similarity	0.7785	NPC261195
Intermediate Similarity	0.7785	NPC96102
Intermediate Similarity	0.7785	NPC29886
Intermediate Similarity	0.7765	NPC317105
Intermediate Similarity	0.7759	NPC471579
Intermediate Similarity	0.7744	NPC201380
Intermediate Similarity	0.7744	NPC179787
Intermediate Similarity	0.7744	NPC469811
Intermediate Similarity	0.7738	NPC216643
Intermediate Similarity	0.7738	NPC286427
Intermediate Similarity	0.7706	NPC470203
Intermediate Similarity	0.7692	NPC41257
Intermediate Similarity	0.7683	NPC63545
Intermediate Similarity	0.7683	NPC143872
Intermediate Similarity	0.7651	NPC40070
Intermediate Similarity	0.7647	NPC122141
Intermediate Similarity	0.7647	NPC470204
Intermediate Similarity	0.7622	NPC314372
Intermediate Similarity	0.7607	NPC190296
Intermediate Similarity	0.7593	NPC279081
Intermediate Similarity	0.7588	NPC92796
Intermediate Similarity	0.7588	NPC135141
Intermediate Similarity	0.758	NPC282398
Intermediate Similarity	0.7545	NPC105818
Intermediate Similarity	0.7545	NPC24678
Intermediate Similarity	0.7532	NPC475450
Intermediate Similarity	0.7532	NPC82295
Intermediate Similarity	0.7532	NPC179365
Intermediate Similarity	0.7532	NPC27740
Intermediate Similarity	0.753	NPC21605
Intermediate Similarity	0.7516	NPC150259
Intermediate Similarity	0.7515	NPC476219
Intermediate Similarity	0.7514	NPC280852
Intermediate Similarity	0.75	NPC225018
Intermediate Similarity	0.7486	NPC194411
Intermediate Similarity	0.7485	NPC230002
Intermediate Similarity	0.7485	NPC59084
Intermediate Similarity	0.7456	NPC469786
Intermediate Similarity	0.7456	NPC25008
Intermediate Similarity	0.7456	NPC469763
Intermediate Similarity	0.7456	NPC73952
Intermediate Similarity	0.7456	NPC469760
Intermediate Similarity	0.7456	NPC259644
Intermediate Similarity	0.7456	NPC469765
Intermediate Similarity	0.7453	NPC325252
Intermediate Similarity	0.7443	NPC201634
Intermediate Similarity	0.744	NPC33421
Intermediate Similarity	0.7439	NPC63157
Intermediate Similarity	0.7439	NPC473868
Intermediate Similarity	0.7427	NPC236711
Intermediate Similarity	0.7425	NPC470111
Intermediate Similarity	0.7425	NPC471957
Intermediate Similarity	0.7421	NPC101165
Intermediate Similarity	0.7419	NPC122718
Intermediate Similarity	0.7412	NPC80597
Intermediate Similarity	0.7412	NPC70922
Intermediate Similarity	0.7412	NPC211572
Intermediate Similarity	0.7412	NPC212376
Intermediate Similarity	0.7412	NPC476297
Intermediate Similarity	0.7412	NPC75540
Intermediate Similarity	0.741	NPC159856
Intermediate Similarity	0.7405	NPC473587
Intermediate Similarity	0.7401	NPC477611
Intermediate Similarity	0.7391	NPC198988
Intermediate Similarity	0.7384	NPC475990
Intermediate Similarity	0.7384	NPC221786
Intermediate Similarity	0.7384	NPC474880
Intermediate Similarity	0.7378	NPC115611
Intermediate Similarity	0.7378	NPC2949
Intermediate Similarity	0.7375	NPC473930
Intermediate Similarity	0.7372	NPC166424
Intermediate Similarity	0.7372	NPC146373
Intermediate Similarity	0.7372	NPC245244
Intermediate Similarity	0.7371	NPC49217
Intermediate Similarity	0.7368	NPC51054
Intermediate Similarity	0.736	NPC275305
Intermediate Similarity	0.736	NPC37423
Intermediate Similarity	0.7358	NPC475428
Intermediate Similarity	0.7355	NPC46358
Intermediate Similarity	0.7353	NPC200214
Intermediate Similarity	0.7342	NPC473762
Intermediate Similarity	0.733	NPC63751
Intermediate Similarity	0.7318	NPC474958
Intermediate Similarity	0.7317	NPC88097
Intermediate Similarity	0.7305	NPC204141
Intermediate Similarity	0.7294	NPC470823
Intermediate Similarity	0.7288	NPC97343
Intermediate Similarity	0.7278	NPC59269
Intermediate Similarity	0.7278	NPC68354
Intermediate Similarity	0.7267	NPC469785
Intermediate Similarity	0.7267	NPC476464
Intermediate Similarity	0.7255	NPC91958
Intermediate Similarity	0.7251	NPC141926
Intermediate Similarity	0.725	NPC22079
Intermediate Similarity	0.7247	NPC82331
Intermediate Similarity	0.7241	NPC229173
Intermediate Similarity	0.7238	NPC176199
Intermediate Similarity	0.7238	NPC215795
Intermediate Similarity	0.7232	NPC201700
Intermediate Similarity	0.7226	NPC182570
Intermediate Similarity	0.7226	NPC48564
Intermediate Similarity	0.7226	NPC265605
Intermediate Similarity	0.7225	NPC167635
Intermediate Similarity	0.7225	NPC469762
Intermediate Similarity	0.7225	NPC193740
Intermediate Similarity	0.7215	NPC250361
Intermediate Similarity	0.7209	NPC34844
Intermediate Similarity	0.7195	NPC125746
Intermediate Similarity	0.7193	NPC216713
Intermediate Similarity	0.7186	NPC20144
Intermediate Similarity	0.7175	NPC49954
Intermediate Similarity	0.7175	NPC160105
Intermediate Similarity	0.7175	NPC474561
Intermediate Similarity	0.7166	NPC231536
Intermediate Similarity	0.7161	NPC215519
Intermediate Similarity	0.7159	NPC311276
Intermediate Similarity	0.7159	NPC194640
Intermediate Similarity	0.7159	NPC478184
Intermediate Similarity	0.7159	NPC478182
Intermediate Similarity	0.7158	NPC307191
Intermediate Similarity	0.7135	NPC15102
Intermediate Similarity	0.7135	NPC99939
Intermediate Similarity	0.7135	NPC308931
Intermediate Similarity	0.7134	NPC218268
Intermediate Similarity	0.7126	NPC129721
Intermediate Similarity	0.7126	NPC476454
Intermediate Similarity	0.7125	NPC89490
Intermediate Similarity	0.7119	NPC274229
Intermediate Similarity	0.7119	NPC17751
Intermediate Similarity	0.7119	NPC280864
Intermediate Similarity	0.7108	NPC104483
Intermediate Similarity	0.7108	NPC312092
Intermediate Similarity	0.7104	NPC314919
Intermediate Similarity	0.7102	NPC478185
Intermediate Similarity	0.7102	NPC282231
Intermediate Similarity	0.7101	NPC285731
Intermediate Similarity	0.7101	NPC86288
Intermediate Similarity	0.7088	NPC151939
Intermediate Similarity	0.7081	NPC329896
Intermediate Similarity	0.7081	NPC475105
Intermediate Similarity	0.7081	NPC108011
Intermediate Similarity	0.7081	NPC475090
Intermediate Similarity	0.7074	NPC95783
Intermediate Similarity	0.7066	NPC284635
Intermediate Similarity	0.7062	NPC40779
Intermediate Similarity	0.7045	NPC279918
Intermediate Similarity	0.7032	NPC143603
Intermediate Similarity	0.7032	NPC162689
Intermediate Similarity	0.7032	NPC54102
Intermediate Similarity	0.7017	NPC314603
Intermediate Similarity	0.7011	NPC300688
Intermediate Similarity	0.7011	NPC16659
Intermediate Similarity	0.7011	NPC38736
Intermediate Similarity	0.7006	NPC316811
Intermediate Similarity	0.7006	NPC32002
Intermediate Similarity	0.7006	NPC315348
Intermediate Similarity	0.7	NPC316359
Intermediate Similarity	0.7	NPC315617
Intermediate Similarity	0.7	NPC470440
Intermediate Similarity	0.7	NPC474897
Remote Similarity	0.6995	NPC284775
Remote Similarity	0.6994	NPC471322
Remote Similarity	0.6989	NPC293487
Remote Similarity	0.6989	NPC477591
Remote Similarity	0.6977	NPC124005
Remote Similarity	0.6968	NPC317030
Remote Similarity	0.6968	NPC297486
Remote Similarity	0.6968	NPC471402
Remote Similarity	0.6968	NPC240136
Remote Similarity	0.6968	NPC81561
Remote Similarity	0.6962	NPC41174
Remote Similarity	0.6959	NPC316069
Remote Similarity	0.6957	NPC265710
Remote Similarity	0.6957	NPC213468

Drug Structure

NPD5436 OpenBabel08211708292D 34 38 0 0 0 0 0 0 0 0999 V2000 -5.8690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -5.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -3.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -5.3855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -4.6653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -2.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 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 -7.6010 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 18 2 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 2 0 0 0 0 11 17 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 17 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 28 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 26 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000124
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918834
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.17
ALogP	0.5236
MLogP	3.11
XLogP	3.464
HDA	6
HBD	3
Rotatable Bonds	8
TPSA	73.7
RO5 Violation	0