NPASS drugs

Drug Information

Drug ID:	NPD4294
Drug Name:	Decoglurant
Molecular Formula:	C21H11F6N5
Canonical SMILES:	N=c1ccc(c[nH]1)C#Cc1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)C(F)(F)F
Standard InCHI:	InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)
Standard InCHIKey:	DMJHZVARRXJSEG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4294

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	1179
0.1-0.2	11499
0.2-0.3	13125
0.3-0.4	2332
0.4-0.5	1521
0.5-0.6	997
0.6-0.7	227
0.7-0.8	10
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
Intermediate Similarity	0.754	NPC317054
Intermediate Similarity	0.7243	NPC122141
Intermediate Similarity	0.7204	NPC470203
Intermediate Similarity	0.7173	NPC471579
Intermediate Similarity	0.7167	NPC143872
Intermediate Similarity	0.7157	NPC469308
Intermediate Similarity	0.7151	NPC470204
Intermediate Similarity	0.712	NPC120070
Intermediate Similarity	0.7112	NPC225018
Intermediate Similarity	0.7006	NPC125746
Remote Similarity	0.694	NPC114209
Remote Similarity	0.6923	NPC204141
Remote Similarity	0.6919	NPC470233
Remote Similarity	0.6914	NPC101165
Remote Similarity	0.6845	NPC476219
Remote Similarity	0.6822	NPC471603
Remote Similarity	0.6806	NPC317105
Remote Similarity	0.6791	NPC325903
Remote Similarity	0.6757	NPC469811
Remote Similarity	0.6755	NPC476297
Remote Similarity	0.6742	NPC130570
Remote Similarity	0.6734	NPC307191
Remote Similarity	0.6722	NPC105127
Remote Similarity	0.672	NPC321911
Remote Similarity	0.6703	NPC288838
Remote Similarity	0.6703	NPC63545
Remote Similarity	0.6702	NPC215584
Remote Similarity	0.6702	NPC44773
Remote Similarity	0.6684	NPC280864
Remote Similarity	0.6684	NPC316910
Remote Similarity	0.6684	NPC17751
Remote Similarity	0.6667	NPC96102
Remote Similarity	0.6667	NPC108011
Remote Similarity	0.6667	NPC201380
Remote Similarity	0.6667	NPC179787
Remote Similarity	0.6648	NPC110126
Remote Similarity	0.6636	NPC116555
Remote Similarity	0.663	NPC84911
Remote Similarity	0.6621	NPC267811
Remote Similarity	0.6612	NPC469768
Remote Similarity	0.6612	NPC469767
Remote Similarity	0.6612	NPC469784
Remote Similarity	0.6612	NPC469779
Remote Similarity	0.6612	NPC469783
Remote Similarity	0.6612	NPC469780
Remote Similarity	0.6612	NPC469761
Remote Similarity	0.6596	NPC53947
Remote Similarity	0.6576	NPC469766
Remote Similarity	0.6575	NPC29886
Remote Similarity	0.6575	NPC261195
Remote Similarity	0.6564	NPC49217
Remote Similarity	0.6562	NPC300238
Remote Similarity	0.6562	NPC318065
Remote Similarity	0.6562	NPC56765
Remote Similarity	0.6562	NPC206819
Remote Similarity	0.6559	NPC86288
Remote Similarity	0.6557	NPC73767
Remote Similarity	0.6537	NPC472289
Remote Similarity	0.6536	NPC82295
Remote Similarity	0.6526	NPC232798
Remote Similarity	0.6522	NPC115611
Remote Similarity	0.6522	NPC279081
Remote Similarity	0.6522	NPC284635
Remote Similarity	0.6514	NPC27740
Remote Similarity	0.651	NPC216643
Remote Similarity	0.6508	NPC40070
Remote Similarity	0.6484	NPC325252
Remote Similarity	0.648	NPC22079
Remote Similarity	0.6465	NPC201634
Remote Similarity	0.6462	NPC90723
Remote Similarity	0.6462	NPC247987
Remote Similarity	0.6462	NPC478184
Remote Similarity	0.6452	NPC190296
Remote Similarity	0.6448	NPC251722
Remote Similarity	0.6448	NPC314102
Remote Similarity	0.6436	NPC16659
Remote Similarity	0.6432	NPC230002
Remote Similarity	0.6432	NPC59084
Remote Similarity	0.6429	NPC198988
Remote Similarity	0.6425	NPC286427
Remote Similarity	0.6425	NPC236711
Remote Similarity	0.6422	NPC467063
Remote Similarity	0.6418	NPC473380
Remote Similarity	0.6418	NPC240088
Remote Similarity	0.64	NPC280297
Remote Similarity	0.6398	NPC473868
Remote Similarity	0.6398	NPC63157
Remote Similarity	0.6393	NPC216159
Remote Similarity	0.6392	NPC92796
Remote Similarity	0.6392	NPC475990
Remote Similarity	0.6392	NPC135141
Remote Similarity	0.6392	NPC41257
Remote Similarity	0.6386	NPC265710
Remote Similarity	0.6384	NPC146373
Remote Similarity	0.6384	NPC166424
Remote Similarity	0.6384	NPC245244
Remote Similarity	0.6383	NPC159856
Remote Similarity	0.6383	NPC314372
Remote Similarity	0.6378	NPC88097
Remote Similarity	0.6373	NPC476464
Remote Similarity	0.6368	NPC282531
Remote Similarity	0.6364	NPC46358
Remote Similarity	0.6364	NPC63751
Remote Similarity	0.6354	NPC138842
Remote Similarity	0.6348	NPC75999
Remote Similarity	0.6344	NPC2949
Remote Similarity	0.6337	NPC59269
Remote Similarity	0.6335	NPC24678
Remote Similarity	0.6335	NPC105818
Remote Similarity	0.6327	NPC478185
Remote Similarity	0.6327	NPC253687
Remote Similarity	0.6316	NPC471957
Remote Similarity	0.6316	NPC470111
Remote Similarity	0.6316	NPC21605
Remote Similarity	0.6308	NPC293487
Remote Similarity	0.6298	NPC282398
Remote Similarity	0.6294	NPC478182
Remote Similarity	0.6287	NPC280852
Remote Similarity	0.6287	NPC474958
Remote Similarity	0.6286	NPC477166
Remote Similarity	0.6286	NPC473342
Remote Similarity	0.6286	NPC304187
Remote Similarity	0.6286	NPC477167
Remote Similarity	0.6277	NPC20144
Remote Similarity	0.6277	NPC470323
Remote Similarity	0.6276	NPC279918
Remote Similarity	0.627	NPC150259
Remote Similarity	0.6269	NPC469765
Remote Similarity	0.6269	NPC469763
Remote Similarity	0.6269	NPC259644
Remote Similarity	0.6269	NPC469786
Remote Similarity	0.6269	NPC477611
Remote Similarity	0.6269	NPC208060
Remote Similarity	0.6269	NPC73952
Remote Similarity	0.6269	NPC25008
Remote Similarity	0.6269	NPC469760
Remote Similarity	0.6264	NPC471322
Remote Similarity	0.6263	NPC274229
Remote Similarity	0.6262	NPC21429
Remote Similarity	0.6261	NPC282247
Remote Similarity	0.6257	NPC250361
Remote Similarity	0.625	NPC267078
Remote Similarity	0.625	NPC935
Remote Similarity	0.625	NPC194411
Remote Similarity	0.625	NPC33421
Remote Similarity	0.6244	NPC167710
Remote Similarity	0.6244	NPC282231
Remote Similarity	0.6244	NPC477891
Remote Similarity	0.6237	NPC169433
Remote Similarity	0.6237	NPC70922
Remote Similarity	0.6237	NPC212376
Remote Similarity	0.6237	NPC80597
Remote Similarity	0.6237	NPC211572
Remote Similarity	0.6237	NPC75540
Remote Similarity	0.6232	NPC99939
Remote Similarity	0.6232	NPC308931
Remote Similarity	0.6232	NPC15102
Remote Similarity	0.6231	NPC474561
Remote Similarity	0.6231	NPC478183
Remote Similarity	0.6231	NPC49954
Remote Similarity	0.623	NPC473930
Remote Similarity	0.6224	NPC221786
Remote Similarity	0.6224	NPC474880
Remote Similarity	0.6223	NPC474357
Remote Similarity	0.6219	NPC82331
Remote Similarity	0.6218	NPC470823
Remote Similarity	0.6218	NPC216713
Remote Similarity	0.6216	NPC218268
Remote Similarity	0.6205	NPC469785
Remote Similarity	0.6205	NPC51054
Remote Similarity	0.6203	NPC312092
Remote Similarity	0.6193	NPC229173
Remote Similarity	0.6188	NPC473762
Remote Similarity	0.6186	NPC141926
Remote Similarity	0.6186	NPC200214
Remote Similarity	0.6175	NPC475450
Remote Similarity	0.6173	NPC469762
Remote Similarity	0.6171	NPC91958
Remote Similarity	0.6171	NPC54102
Remote Similarity	0.6171	NPC162689
Remote Similarity	0.6169	NPC97343
Remote Similarity	0.6158	NPC265605
Remote Similarity	0.6158	NPC297034
Remote Similarity	0.6158	NPC37423
Remote Similarity	0.6158	NPC48564
Remote Similarity	0.6158	NPC275305
Remote Similarity	0.6158	NPC182570
Remote Similarity	0.6154	NPC34844
Remote Similarity	0.6154	NPC473587
Remote Similarity	0.615	NPC54988
Remote Similarity	0.6146	NPC215795
Remote Similarity	0.6146	NPC176199
Remote Similarity	0.6126	NPC470440
Remote Similarity	0.6124	NPC41174
Remote Similarity	0.612	NPC475428
Remote Similarity	0.6119	NPC278874
Remote Similarity	0.61	NPC195507
Remote Similarity	0.61	NPC2165
Remote Similarity	0.6098	NPC68354
Remote Similarity	0.6094	NPC316069

Drug Structure

NPD4294 OpenBabel08211705262D 34 37 0 0 0 0 0 0 0 0999 V2000 -1.5691 3.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 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 3.4641 3.0000 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 -3.1653 5.3212 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 -1.2090 4.9053 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 -1.8781 4.1622 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 -0.9511 1.3090 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 1.7321 1.0000 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 -2.4961 6.0643 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 5.1962 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 5.6962 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 7.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 5.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -2.1360 7.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 6.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 2 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 31 2 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 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 33 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010413
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.09
ALogP	2.4355
MLogP	2.56
XLogP	6.718
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	66.07
RO5 Violation	1