NPASS drugs

Drug Information

Drug ID:	NPD2829
Drug Name:
Molecular Formula:	C18H18ClN5O
Canonical SMILES:	OCCCN=c1[nH]ccc(c1)c1ccnc(n1)Nc1cccc(c1)Cl
Standard InCHI:	InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
Standard InCHIKey:	IYNDTACKOAXKBJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2829

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	488
0.1-0.2	10781
0.2-0.3	13933
0.3-0.4	2577
0.4-0.5	1696
0.5-0.6	1215
0.6-0.7	198
0.7-0.8	2
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	0.7692	NPC120070
Intermediate Similarity	0.7341	NPC476464
Remote Similarity	0.6867	NPC471322
Remote Similarity	0.6864	NPC471312
Remote Similarity	0.6793	NPC164664
Remote Similarity	0.6784	NPC32002
Remote Similarity	0.6784	NPC315348
Remote Similarity	0.678	NPC469975
Remote Similarity	0.6774	NPC317054
Remote Similarity	0.6766	NPC101165
Remote Similarity	0.6761	NPC282531
Remote Similarity	0.6667	NPC256893
Remote Similarity	0.6649	NPC472289
Remote Similarity	0.6604	NPC84268
Remote Similarity	0.6596	NPC37423
Remote Similarity	0.6596	NPC275305
Remote Similarity	0.6575	NPC469785
Remote Similarity	0.6554	NPC143872
Remote Similarity	0.6538	NPC469762
Remote Similarity	0.6526	NPC68354
Remote Similarity	0.6524	NPC116961
Remote Similarity	0.6522	NPC225018
Remote Similarity	0.6522	NPC470203
Remote Similarity	0.6505	NPC49217
Remote Similarity	0.6497	NPC314372
Remote Similarity	0.6492	NPC176199
Remote Similarity	0.6492	NPC215795
Remote Similarity	0.6489	NPC476688
Remote Similarity	0.6489	NPC105758
Remote Similarity	0.6489	NPC476686
Remote Similarity	0.6477	NPC42483
Remote Similarity	0.6471	NPC278874
Remote Similarity	0.6467	NPC122141
Remote Similarity	0.6467	NPC470204
Remote Similarity	0.6455	NPC208060
Remote Similarity	0.6436	NPC194411
Remote Similarity	0.6432	NPC224632
Remote Similarity	0.642	NPC476454
Remote Similarity	0.6417	NPC54988
Remote Similarity	0.6392	NPC471609
Remote Similarity	0.6389	NPC130570
Remote Similarity	0.6384	NPC190296
Remote Similarity	0.6383	NPC63751
Remote Similarity	0.6374	NPC469760
Remote Similarity	0.6374	NPC469765
Remote Similarity	0.6374	NPC73952
Remote Similarity	0.6374	NPC25008
Remote Similarity	0.6374	NPC259644
Remote Similarity	0.6374	NPC469786
Remote Similarity	0.6374	NPC469763
Remote Similarity	0.6368	NPC177996
Remote Similarity	0.6368	NPC147983
Remote Similarity	0.6354	NPC24678
Remote Similarity	0.6354	NPC105818
Remote Similarity	0.6348	NPC56271
Remote Similarity	0.634	NPC477891
Remote Similarity	0.6339	NPC80597
Remote Similarity	0.6339	NPC70922
Remote Similarity	0.6339	NPC75540
Remote Similarity	0.6339	NPC211572
Remote Similarity	0.6339	NPC212376
Remote Similarity	0.6331	NPC471313
Remote Similarity	0.6331	NPC471311
Remote Similarity	0.633	NPC474561
Remote Similarity	0.633	NPC49954
Remote Similarity	0.6324	NPC300238
Remote Similarity	0.6322	NPC216159
Remote Similarity	0.6316	NPC470498
Remote Similarity	0.6313	NPC159856
Remote Similarity	0.631	NPC40779
Remote Similarity	0.631	NPC245244
Remote Similarity	0.631	NPC166424
Remote Similarity	0.631	NPC146373
Remote Similarity	0.631	NPC311276
Remote Similarity	0.6304	NPC169586
Remote Similarity	0.63	NPC477166
Remote Similarity	0.63	NPC304187
Remote Similarity	0.63	NPC477167
Remote Similarity	0.63	NPC473342
Remote Similarity	0.6296	NPC201700
Remote Similarity	0.6296	NPC125416
Remote Similarity	0.6294	NPC89490
Remote Similarity	0.629	NPC279918
Remote Similarity	0.6289	NPC16659
Remote Similarity	0.6286	NPC125746
Remote Similarity	0.6269	NPC59269
Remote Similarity	0.6263	NPC254762
Remote Similarity	0.6257	NPC475105
Remote Similarity	0.6257	NPC329896
Remote Similarity	0.6257	NPC475090
Remote Similarity	0.6257	NPC282231
Remote Similarity	0.6256	NPC233936
Remote Similarity	0.6256	NPC54981
Remote Similarity	0.6256	NPC144114
Remote Similarity	0.625	NPC27740
Remote Similarity	0.6243	NPC114209
Remote Similarity	0.6237	NPC230869
Remote Similarity	0.6237	NPC135141
Remote Similarity	0.6237	NPC92796
Remote Similarity	0.6237	NPC265710
Remote Similarity	0.6227	NPC107160
Remote Similarity	0.6226	NPC471603
Remote Similarity	0.6224	NPC163055
Remote Similarity	0.6223	NPC476446
Remote Similarity	0.6223	NPC469813
Remote Similarity	0.6223	NPC102423
Remote Similarity	0.6223	NPC78375
Remote Similarity	0.6222	NPC204141
Remote Similarity	0.6221	NPC282398
Remote Similarity	0.6214	NPC469308
Remote Similarity	0.62	NPC95783
Remote Similarity	0.6193	NPC314102
Remote Similarity	0.6193	NPC251722
Remote Similarity	0.6193	NPC105127
Remote Similarity	0.6193	NPC108011
Remote Similarity	0.6193	NPC467063
Remote Similarity	0.619	NPC46358
Remote Similarity	0.619	NPC116555
Remote Similarity	0.6186	NPC151939
Remote Similarity	0.618	NPC469767
Remote Similarity	0.618	NPC469780
Remote Similarity	0.618	NPC469784
Remote Similarity	0.618	NPC469783
Remote Similarity	0.618	NPC469761
Remote Similarity	0.618	NPC469779
Remote Similarity	0.618	NPC469768
Remote Similarity	0.617	NPC253687
Remote Similarity	0.6162	NPC15102
Remote Similarity	0.6162	NPC476219
Remote Similarity	0.6158	NPC160105
Remote Similarity	0.6154	NPC471957
Remote Similarity	0.615	NPC477591
Remote Similarity	0.6146	NPC201634
Remote Similarity	0.6145	NPC469766
Remote Similarity	0.6141	NPC470233
Remote Similarity	0.6138	NPC194640
Remote Similarity	0.6138	NPC317105
Remote Similarity	0.6136	NPC96102
Remote Similarity	0.6124	NPC73767
Remote Similarity	0.6124	NPC110126
Remote Similarity	0.6122	NPC300688
Remote Similarity	0.6122	NPC314919
Remote Similarity	0.6117	NPC131718
Remote Similarity	0.6114	NPC313730
Remote Similarity	0.6114	NPC313791
Remote Similarity	0.6114	NPC314603
Remote Similarity	0.6114	NPC71238
Remote Similarity	0.6111	NPC267811
Remote Similarity	0.6108	NPC325903
Remote Similarity	0.6105	NPC280864
Remote Similarity	0.6105	NPC17751
Remote Similarity	0.6103	NPC473380
Remote Similarity	0.6103	NPC240088
Remote Similarity	0.6103	NPC248454
Remote Similarity	0.6102	NPC84911
Remote Similarity	0.6101	NPC231655
Remote Similarity	0.61	NPC317030
Remote Similarity	0.6096	NPC129721
Remote Similarity	0.6092	NPC82295
Remote Similarity	0.6092	NPC324611
Remote Similarity	0.6091	NPC307191
Remote Similarity	0.6091	NPC47596
Remote Similarity	0.6075	NPC209362
Remote Similarity	0.6075	NPC476297
Remote Similarity	0.6075	NPC470507
Remote Similarity	0.6066	NPC469811
Remote Similarity	0.6065	NPC471192
Remote Similarity	0.6064	NPC318065
Remote Similarity	0.6064	NPC56765
Remote Similarity	0.6064	NPC206819
Remote Similarity	0.6061	NPC48938
Remote Similarity	0.6056	NPC197068
Remote Similarity	0.6055	NPC250178
Remote Similarity	0.6054	NPC216713
Remote Similarity	0.6053	NPC162268
Remote Similarity	0.6053	NPC478184
Remote Similarity	0.6051	NPC150048
Remote Similarity	0.6051	NPC203754
Remote Similarity	0.605	NPC474707
Remote Similarity	0.6047	NPC165370
Remote Similarity	0.6047	NPC306397
Remote Similarity	0.6047	NPC282247
Remote Similarity	0.6045	NPC261195
Remote Similarity	0.6045	NPC29886
Remote Similarity	0.6044	NPC86288
Remote Similarity	0.6041	NPC24864
Remote Similarity	0.6041	NPC40530
Remote Similarity	0.6041	NPC314281
Remote Similarity	0.6033	NPC321911
Remote Similarity	0.6029	NPC471617
Remote Similarity	0.602	NPC204565
Remote Similarity	0.6011	NPC193740
Remote Similarity	0.6011	NPC63545
Remote Similarity	0.6011	NPC213914
Remote Similarity	0.6011	NPC288838
Remote Similarity	0.6	NPC279081
Remote Similarity	0.6	NPC329688
Remote Similarity	0.6	NPC53947
Remote Similarity	0.6	NPC290094
Remote Similarity	0.6	NPC189812

Drug Structure

NPD2829 OpenBabel08211702552D 28 30 0 0 0 0 0 0 0 0999 V2000 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 2.5981 1.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -3.4641 0.0000 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 5.1962 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 1.7321 -0.0000 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 -7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 20 2 3 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004640
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	644215
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.12
ALogP	-0.9897
MLogP	2.67
XLogP	3.023
HDA	6
HBD	3
Rotatable Bonds	8
TPSA	82.43
RO5 Violation	0