NPASS drugs

Drug Information

Drug ID:	NPD2807
Drug Name:	UP-116-77
Molecular Formula:	C18H17Cl2N3O2
Canonical SMILES:	Clc1ccc(cc1)Cn1c(nc2c1ncc(c2)Cl)CC(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C18H17Cl2N3O2/c1-18(2,17(24)25)8-15-22-14-7-13(20)9-21-16(14)23(15)10-11-3-5-12(19)6-4-11/h3-7,9H,8,10H2,1-2H3,(H,24,25)
Standard InCHIKey:	RHAWWMRPNPQDFP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2807

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	303
0.1-0.2	3638
0.2-0.3	19056
0.3-0.4	4258
0.4-0.5	1667
0.5-0.6	1596
0.6-0.7	369
0.7-0.8	3
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	0.7819	NPC317054
Intermediate Similarity	0.7196	NPC477591
Intermediate Similarity	0.7005	NPC469938
Remote Similarity	0.6946	NPC62749
Remote Similarity	0.694	NPC315348
Remote Similarity	0.694	NPC32002
Remote Similarity	0.6919	NPC469308
Remote Similarity	0.6912	NPC471603
Remote Similarity	0.6907	NPC478182
Remote Similarity	0.6881	NPC471609
Remote Similarity	0.6837	NPC56233
Remote Similarity	0.6814	NPC476341
Remote Similarity	0.6804	NPC282247
Remote Similarity	0.6796	NPC472289
Remote Similarity	0.6772	NPC470111
Remote Similarity	0.6769	NPC470203
Remote Similarity	0.6768	NPC116961
Remote Similarity	0.6754	NPC469975
Remote Similarity	0.6754	NPC116622
Remote Similarity	0.6753	NPC293487
Remote Similarity	0.6718	NPC470204
Remote Similarity	0.6701	NPC129721
Remote Similarity	0.67	NPC24864
Remote Similarity	0.6698	NPC474916
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6667	NPC177996
Remote Similarity	0.6667	NPC147983
Remote Similarity	0.6651	NPC116555
Remote Similarity	0.665	NPC478184
Remote Similarity	0.665	NPC248462
Remote Similarity	0.6649	NPC471312
Remote Similarity	0.6649	NPC476464
Remote Similarity	0.6636	NPC54981
Remote Similarity	0.661	NPC295452
Remote Similarity	0.661	NPC171393
Remote Similarity	0.6609	NPC69843
Remote Similarity	0.66	NPC91895
Remote Similarity	0.66	NPC32534
Remote Similarity	0.6599	NPC478185
Remote Similarity	0.6599	NPC225018
Remote Similarity	0.6598	NPC476219
Remote Similarity	0.6598	NPC476297
Remote Similarity	0.6597	NPC114209
Remote Similarity	0.6594	NPC107160
Remote Similarity	0.6574	NPC57398
Remote Similarity	0.6569	NPC213468
Remote Similarity	0.6562	NPC267811
Remote Similarity	0.6562	NPC282531
Remote Similarity	0.6537	NPC314919
Remote Similarity	0.6535	NPC477976
Remote Similarity	0.6528	NPC54537
Remote Similarity	0.6528	NPC40070
Remote Similarity	0.6525	NPC471614
Remote Similarity	0.652	NPC64436
Remote Similarity	0.6513	NPC120070
Remote Similarity	0.651	NPC179787
Remote Similarity	0.651	NPC201380
Remote Similarity	0.65	NPC71238
Remote Similarity	0.6488	NPC12649
Remote Similarity	0.6486	NPC242923
Remote Similarity	0.6477	NPC321911
Remote Similarity	0.6465	NPC122141
Remote Similarity	0.6458	NPC63545
Remote Similarity	0.6456	NPC16659
Remote Similarity	0.6442	NPC108011
Remote Similarity	0.6442	NPC285923
Remote Similarity	0.6438	NPC473376
Remote Similarity	0.6425	NPC47596
Remote Similarity	0.6425	NPC469811
Remote Similarity	0.6422	NPC156003
Remote Similarity	0.6414	NPC300238
Remote Similarity	0.6409	NPC238457
Remote Similarity	0.6408	NPC265710
Remote Similarity	0.6391	NPC130570
Remote Similarity	0.6385	NPC316018
Remote Similarity	0.6385	NPC314058
Remote Similarity	0.6381	NPC94752
Remote Similarity	0.6378	NPC325903
Remote Similarity	0.6377	NPC73994
Remote Similarity	0.6364	NPC472259
Remote Similarity	0.6364	NPC228835
Remote Similarity	0.6364	NPC236711
Remote Similarity	0.636	NPC250178
Remote Similarity	0.6356	NPC158055
Remote Similarity	0.635	NPC194881
Remote Similarity	0.6346	NPC307191
Remote Similarity	0.6346	NPC191415
Remote Similarity	0.6344	NPC322488
Remote Similarity	0.6338	NPC473763
Remote Similarity	0.6338	NPC117244
Remote Similarity	0.6337	NPC49217
Remote Similarity	0.6329	NPC11126
Remote Similarity	0.6321	NPC321708
Remote Similarity	0.6321	NPC314372
Remote Similarity	0.6316	NPC104483
Remote Similarity	0.6313	NPC212213
Remote Similarity	0.6313	NPC265576
Remote Similarity	0.6311	NPC267885
Remote Similarity	0.6308	NPC315617
Remote Similarity	0.6308	NPC316359
Remote Similarity	0.6305	NPC78020
Remote Similarity	0.6302	NPC20144
Remote Similarity	0.6302	NPC42483
Remote Similarity	0.63	NPC62995
Remote Similarity	0.6298	NPC61011
Remote Similarity	0.6296	NPC150259
Remote Similarity	0.6296	NPC251722
Remote Similarity	0.6296	NPC314102
Remote Similarity	0.6296	NPC65408
Remote Similarity	0.6294	NPC469765
Remote Similarity	0.6294	NPC73952
Remote Similarity	0.6294	NPC469760
Remote Similarity	0.6294	NPC469763
Remote Similarity	0.6294	NPC259644
Remote Similarity	0.6294	NPC469786
Remote Similarity	0.6294	NPC25008
Remote Similarity	0.6289	NPC478186
Remote Similarity	0.6286	NPC472119
Remote Similarity	0.6284	NPC293917
Remote Similarity	0.6284	NPC81535
Remote Similarity	0.628	NPC111275
Remote Similarity	0.628	NPC240088
Remote Similarity	0.628	NPC473380
Remote Similarity	0.628	NPC83774
Remote Similarity	0.6275	NPC164664
Remote Similarity	0.6274	NPC472323
Remote Similarity	0.6268	NPC477891
Remote Similarity	0.6266	NPC39092
Remote Similarity	0.6263	NPC211572
Remote Similarity	0.6263	NPC212376
Remote Similarity	0.6263	NPC80597
Remote Similarity	0.6263	NPC75540
Remote Similarity	0.6263	NPC70922
Remote Similarity	0.6262	NPC203468
Remote Similarity	0.6262	NPC149155
Remote Similarity	0.6262	NPC110500
Remote Similarity	0.6256	NPC477974
Remote Similarity	0.625	NPC126709
Remote Similarity	0.625	NPC289299
Remote Similarity	0.625	NPC57994
Remote Similarity	0.625	NPC248041
Remote Similarity	0.625	NPC64216
Remote Similarity	0.6245	NPC473310
Remote Similarity	0.6244	NPC472260
Remote Similarity	0.6244	NPC476686
Remote Similarity	0.6244	NPC476688
Remote Similarity	0.6244	NPC470233
Remote Similarity	0.6244	NPC105758
Remote Similarity	0.6243	NPC216159
Remote Similarity	0.6239	NPC476491
Remote Similarity	0.6239	NPC239954
Remote Similarity	0.6238	NPC48938
Remote Similarity	0.6238	NPC102755
Remote Similarity	0.6233	NPC243850
Remote Similarity	0.6229	NPC470323
Remote Similarity	0.6228	NPC470731
Remote Similarity	0.6228	NPC470732
Remote Similarity	0.6226	NPC235684
Remote Similarity	0.6225	NPC278874
Remote Similarity	0.622	NPC15840
Remote Similarity	0.6219	NPC81229
Remote Similarity	0.6219	NPC255229
Remote Similarity	0.6218	NPC190296
Remote Similarity	0.6217	NPC308906
Remote Similarity	0.6211	NPC54744
Remote Similarity	0.6211	NPC221100
Remote Similarity	0.6211	NPC234078
Remote Similarity	0.6209	NPC46895
Remote Similarity	0.6209	NPC470003
Remote Similarity	0.6204	NPC198673
Remote Similarity	0.6203	NPC256893
Remote Similarity	0.6203	NPC935
Remote Similarity	0.6203	NPC471322
Remote Similarity	0.6203	NPC267078
Remote Similarity	0.6202	NPC157583
Remote Similarity	0.6202	NPC14113
Remote Similarity	0.6202	NPC145885
Remote Similarity	0.6202	NPC84827
Remote Similarity	0.62	NPC469762
Remote Similarity	0.62	NPC74619
Remote Similarity	0.62	NPC150447
Remote Similarity	0.6199	NPC211813
Remote Similarity	0.6199	NPC471617
Remote Similarity	0.6197	NPC17059
Remote Similarity	0.6193	NPC105818
Remote Similarity	0.6193	NPC24678
Remote Similarity	0.619	NPC113626
Remote Similarity	0.619	NPC71037
Remote Similarity	0.6188	NPC475288
Remote Similarity	0.6179	NPC280290
Remote Similarity	0.6176	NPC474561
Remote Similarity	0.6176	NPC474357
Remote Similarity	0.6176	NPC49954
Remote Similarity	0.6175	NPC195239
Remote Similarity	0.6175	NPC157828
Remote Similarity	0.6172	NPC283219
Remote Similarity	0.6172	NPC133261
Remote Similarity	0.6172	NPC55772
Remote Similarity	0.6171	NPC200836
Remote Similarity	0.6169	NPC135141

Drug Structure

NPD2807 OpenBabel08211702552D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9593 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 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 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -4.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 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 -1.0933 3.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006689
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.07
ALogP	2.2502
MLogP	2.67
XLogP	4.004
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	68.01
RO5 Violation	0