NPASS drugs

Drug Information

Drug ID:	NPD2731
Drug Name:	Basimglurant
Molecular Formula:	C18H13ClFN3
Canonical SMILES:	Fc1ccc(cc1)n1c(C)nc(c1C)C#Cc1ccnc(c1)Cl
Standard InCHI:	InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
Standard InCHIKey:	UPZWINBEAHDTLA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2731

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	2031
0.1-0.2	10944
0.2-0.3	12864
0.3-0.4	2270
0.4-0.5	1524
0.5-0.6	1012
0.6-0.7	223
0.7-0.8	21
0.8-0.85	1
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	0.815	NPC317054
Intermediate Similarity	0.7882	NPC477591
Intermediate Similarity	0.7409	NPC469308
Intermediate Similarity	0.7391	NPC471609
Intermediate Similarity	0.7305	NPC32002
Intermediate Similarity	0.7305	NPC315348
Intermediate Similarity	0.7288	NPC470203
Intermediate Similarity	0.7232	NPC470204
Intermediate Similarity	0.7209	NPC114209
Intermediate Similarity	0.711	NPC201380
Intermediate Similarity	0.711	NPC470111
Intermediate Similarity	0.711	NPC179787
Intermediate Similarity	0.7102	NPC476219
Intermediate Similarity	0.7102	NPC476297
Intermediate Similarity	0.7069	NPC321911
Intermediate Similarity	0.7052	NPC63545
Intermediate Similarity	0.7039	NPC122141
Intermediate Similarity	0.7029	NPC40070
Intermediate Similarity	0.7024	NPC216159
Intermediate Similarity	0.7011	NPC469811
Intermediate Similarity	0.7	NPC225018
Intermediate Similarity	0.7	NPC478185
Remote Similarity	0.6989	NPC470233
Remote Similarity	0.6983	NPC300238
Remote Similarity	0.6966	NPC476464
Remote Similarity	0.6961	NPC478182
Remote Similarity	0.6961	NPC471603
Remote Similarity	0.6949	NPC325903
Remote Similarity	0.6889	NPC293487
Remote Similarity	0.6833	NPC236711
Remote Similarity	0.6793	NPC478183
Remote Similarity	0.6789	NPC307191
Remote Similarity	0.6784	NPC314102
Remote Similarity	0.6784	NPC251722
Remote Similarity	0.6784	NPC150259
Remote Similarity	0.6776	NPC478184
Remote Similarity	0.6753	NPC472289
Remote Similarity	0.6737	NPC314919
Remote Similarity	0.6722	NPC120070
Remote Similarity	0.672	NPC91895
Remote Similarity	0.6719	NPC108011
Remote Similarity	0.6707	NPC46358
Remote Similarity	0.6703	NPC56233
Remote Similarity	0.6687	NPC265605
Remote Similarity	0.6687	NPC48564
Remote Similarity	0.6687	NPC182570
Remote Similarity	0.6685	NPC317105
Remote Similarity	0.6685	NPC282531
Remote Similarity	0.6631	NPC32534
Remote Similarity	0.6629	NPC476454
Remote Similarity	0.6602	NPC116555
Remote Similarity	0.6596	NPC82331
Remote Similarity	0.6591	NPC20144
Remote Similarity	0.6579	NPC280852
Remote Similarity	0.6573	NPC143872
Remote Similarity	0.6571	NPC115611
Remote Similarity	0.6566	NPC476322
Remote Similarity	0.6566	NPC314058
Remote Similarity	0.6566	NPC316018
Remote Similarity	0.6559	NPC274229
Remote Similarity	0.6519	NPC469975
Remote Similarity	0.6517	NPC204141
Remote Similarity	0.6514	NPC110126
Remote Similarity	0.6514	NPC73767
Remote Similarity	0.651	NPC12649
Remote Similarity	0.6497	NPC42483
Remote Similarity	0.6494	NPC84911
Remote Similarity	0.6494	NPC471312
Remote Similarity	0.6492	NPC474958
Remote Similarity	0.6482	NPC316359
Remote Similarity	0.6482	NPC315617
Remote Similarity	0.648	NPC288838
Remote Similarity	0.6477	NPC16659
Remote Similarity	0.6477	NPC469784
Remote Similarity	0.6477	NPC469779
Remote Similarity	0.6477	NPC469768
Remote Similarity	0.6477	NPC469780
Remote Similarity	0.6477	NPC469783
Remote Similarity	0.6477	NPC469767
Remote Similarity	0.6477	NPC469761
Remote Similarity	0.6474	NPC198988
Remote Similarity	0.6471	NPC2165
Remote Similarity	0.6471	NPC476131
Remote Similarity	0.6471	NPC195507
Remote Similarity	0.6464	NPC53947
Remote Similarity	0.6455	NPC116961
Remote Similarity	0.6455	NPC97343
Remote Similarity	0.6452	NPC253687
Remote Similarity	0.6442	NPC240136
Remote Similarity	0.6442	NPC471402
Remote Similarity	0.6442	NPC297486
Remote Similarity	0.6441	NPC469766
Remote Similarity	0.644	NPC471579
Remote Similarity	0.6437	NPC96102
Remote Similarity	0.6437	NPC261195
Remote Similarity	0.6437	NPC29886
Remote Similarity	0.6436	NPC49217
Remote Similarity	0.6433	NPC69914
Remote Similarity	0.6432	NPC267811
Remote Similarity	0.6425	NPC86288
Remote Similarity	0.6425	NPC265710
Remote Similarity	0.642	NPC84268
Remote Similarity	0.642	NPC316811
Remote Similarity	0.642	NPC104483
Remote Similarity	0.6415	NPC27802
Remote Similarity	0.6402	NPC91958
Remote Similarity	0.64	NPC105127
Remote Similarity	0.6398	NPC215584
Remote Similarity	0.6398	NPC44773
Remote Similarity	0.6395	NPC82295
Remote Similarity	0.6395	NPC101165
Remote Similarity	0.6392	NPC24864
Remote Similarity	0.6391	NPC202957
Remote Similarity	0.6391	NPC169625
Remote Similarity	0.6389	NPC478186
Remote Similarity	0.6378	NPC129721
Remote Similarity	0.6373	NPC240088
Remote Similarity	0.6373	NPC473380
Remote Similarity	0.6369	NPC27740
Remote Similarity	0.6364	NPC169433
Remote Similarity	0.6358	NPC143156
Remote Similarity	0.6345	NPC476341
Remote Similarity	0.6344	NPC56765
Remote Similarity	0.6343	NPC325252
Remote Similarity	0.6337	NPC282398
Remote Similarity	0.6329	NPC231655
Remote Similarity	0.6313	NPC190296
Remote Similarity	0.6307	NPC125746
Remote Similarity	0.6303	NPC143603
Remote Similarity	0.6301	NPC471322
Remote Similarity	0.6301	NPC256893
Remote Similarity	0.6292	NPC284635
Remote Similarity	0.6292	NPC279081
Remote Similarity	0.6276	NPC191415
Remote Similarity	0.625	NPC472260
Remote Similarity	0.6244	NPC83381
Remote Similarity	0.6244	NPC107160
Remote Similarity	0.6243	NPC285731
Remote Similarity	0.6243	NPC314372
Remote Similarity	0.6243	NPC90723
Remote Similarity	0.6237	NPC51054
Remote Similarity	0.6236	NPC88097
Remote Similarity	0.6226	NPC76540
Remote Similarity	0.6219	NPC231536
Remote Similarity	0.6216	NPC138842
Remote Similarity	0.6215	NPC282247
Remote Similarity	0.6213	NPC290094
Remote Similarity	0.6212	NPC284678
Remote Similarity	0.6203	NPC216643
Remote Similarity	0.6201	NPC230002
Remote Similarity	0.6201	NPC59084
Remote Similarity	0.6201	NPC2949
Remote Similarity	0.6199	NPC75999
Remote Similarity	0.6198	NPC164664
Remote Similarity	0.6196	NPC105818
Remote Similarity	0.6196	NPC24678
Remote Similarity	0.6193	NPC47596
Remote Similarity	0.6186	NPC469938
Remote Similarity	0.6186	NPC297034
Remote Similarity	0.6182	NPC476566
Remote Similarity	0.6182	NPC148140
Remote Similarity	0.6175	NPC471957
Remote Similarity	0.617	NPC135141
Remote Similarity	0.617	NPC206819
Remote Similarity	0.617	NPC92796
Remote Similarity	0.617	NPC318065
Remote Similarity	0.6167	NPC63157
Remote Similarity	0.6167	NPC473868
Remote Similarity	0.6162	NPC102755
Remote Similarity	0.6162	NPC48938
Remote Similarity	0.6154	NPC159856
Remote Similarity	0.6154	NPC470440
Remote Similarity	0.6154	NPC329825
Remote Similarity	0.6146	NPC278874
Remote Similarity	0.6145	NPC81561
Remote Similarity	0.6142	NPC73994
Remote Similarity	0.614	NPC166424
Remote Similarity	0.614	NPC146373
Remote Similarity	0.614	NPC245244
Remote Similarity	0.6135	NPC235843
Remote Similarity	0.6129	NPC469763
Remote Similarity	0.6129	NPC469765
Remote Similarity	0.6129	NPC25008
Remote Similarity	0.6129	NPC469786
Remote Similarity	0.6129	NPC73952
Remote Similarity	0.6129	NPC200214
Remote Similarity	0.6129	NPC259644
Remote Similarity	0.6129	NPC469760
Remote Similarity	0.6127	NPC198673
Remote Similarity	0.6126	NPC17751
Remote Similarity	0.6126	NPC280864
Remote Similarity	0.6124	NPC65408
Remote Similarity	0.6121	NPC242923
Remote Similarity	0.6121	NPC54981
Remote Similarity	0.6117	NPC286427
Remote Similarity	0.6108	NPC162689
Remote Similarity	0.6108	NPC54102
Remote Similarity	0.6102	NPC296437
Remote Similarity	0.6096	NPC34844
Remote Similarity	0.6096	NPC80597

Drug Structure

NPD2731 OpenBabel08211702552D 23 25 0 0 0 0 0 0 0 0999 V2000 5.4338 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1939 1.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2873 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1534 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2873 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 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 1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1534 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0194 -1.8138 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 5.4726 1.3887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 3 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 23 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011780
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	325.08
ALogP	2.1078
MLogP	2.89
XLogP	5.547
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	30.19
RO5 Violation	1