NPASS drugs

Drug Information

Drug ID:	NPD772
Drug Name:	Pardoprunox
Molecular Formula:	C12H15N3O2
Canonical SMILES:	CN1CCN(CC1)c1cccc2c1oc(n2)O
Standard InCHI:	InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
Standard InCHIKey:	YVPUUUDAZYFFQT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD772

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	287
0.1-0.2	4493
0.2-0.3	8347
0.3-0.4	9889
0.4-0.5	5379
0.5-0.6	2034
0.6-0.7	451
0.7-0.8	7
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8864	NPC286195
Intermediate Similarity	0.8254	NPC469961
Intermediate Similarity	0.8187	NPC220408
Intermediate Similarity	0.7387	NPC230403
Intermediate Similarity	0.7345	NPC161801
Intermediate Similarity	0.7075	NPC146418
Intermediate Similarity	0.7064	NPC216612
Intermediate Similarity	0.7032	NPC314633
Intermediate Similarity	0.7009	NPC250448
Intermediate Similarity	0.7005	NPC288987
Remote Similarity	0.6963	NPC474428
Remote Similarity	0.6952	NPC472259
Remote Similarity	0.6943	NPC1527
Remote Similarity	0.6937	NPC257851
Remote Similarity	0.6934	NPC287208
Remote Similarity	0.693	NPC477590
Remote Similarity	0.693	NPC477585
Remote Similarity	0.693	NPC477588
Remote Similarity	0.693	NPC477586
Remote Similarity	0.6897	NPC144381
Remote Similarity	0.6895	NPC323969
Remote Similarity	0.6887	NPC321428
Remote Similarity	0.6881	NPC174576
Remote Similarity	0.6872	NPC253810
Remote Similarity	0.6842	NPC477589
Remote Similarity	0.6842	NPC477587
Remote Similarity	0.683	NPC194740
Remote Similarity	0.6827	NPC196449
Remote Similarity	0.6827	NPC314222
Remote Similarity	0.6814	NPC102593
Remote Similarity	0.6814	NPC196718
Remote Similarity	0.6804	NPC184408
Remote Similarity	0.6797	NPC72905
Remote Similarity	0.6788	NPC118511
Remote Similarity	0.6782	NPC241025
Remote Similarity	0.6781	NPC72715
Remote Similarity	0.6774	NPC39500
Remote Similarity	0.6774	NPC302159
Remote Similarity	0.677	NPC260434
Remote Similarity	0.6757	NPC478141
Remote Similarity	0.6753	NPC148889
Remote Similarity	0.6728	NPC38237
Remote Similarity	0.6727	NPC131885
Remote Similarity	0.6721	NPC85443
Remote Similarity	0.6716	NPC118776
Remote Similarity	0.6711	NPC329631
Remote Similarity	0.67	NPC20249
Remote Similarity	0.6698	NPC295898
Remote Similarity	0.6697	NPC324361
Remote Similarity	0.6695	NPC142385
Remote Similarity	0.6684	NPC322644
Remote Similarity	0.6683	NPC110741
Remote Similarity	0.6682	NPC472286
Remote Similarity	0.6682	NPC187501
Remote Similarity	0.6682	NPC472287
Remote Similarity	0.6681	NPC182222
Remote Similarity	0.6652	NPC205372
Remote Similarity	0.6651	NPC193238
Remote Similarity	0.6649	NPC257142
Remote Similarity	0.6636	NPC132539
Remote Similarity	0.6634	NPC266551
Remote Similarity	0.6634	NPC161887
Remote Similarity	0.6634	NPC219963
Remote Similarity	0.6621	NPC476287
Remote Similarity	0.662	NPC57398
Remote Similarity	0.6619	NPC267928
Remote Similarity	0.6618	NPC42591
Remote Similarity	0.6603	NPC93390
Remote Similarity	0.6599	NPC470894
Remote Similarity	0.6597	NPC137353
Remote Similarity	0.6592	NPC54066
Remote Similarity	0.6592	NPC128115
Remote Similarity	0.6591	NPC50562
Remote Similarity	0.6591	NPC477979
Remote Similarity	0.6585	NPC194040
Remote Similarity	0.658	NPC116573
Remote Similarity	0.6578	NPC322482
Remote Similarity	0.6578	NPC122436
Remote Similarity	0.6574	NPC270918
Remote Similarity	0.6565	NPC141053
Remote Similarity	0.6564	NPC157931
Remote Similarity	0.6564	NPC177404
Remote Similarity	0.6561	NPC322064
Remote Similarity	0.6561	NPC67658
Remote Similarity	0.656	NPC269367
Remote Similarity	0.6555	NPC165964
Remote Similarity	0.6555	NPC226202
Remote Similarity	0.6553	NPC316224
Remote Similarity	0.6552	NPC240384
Remote Similarity	0.6548	NPC41717
Remote Similarity	0.6547	NPC313804
Remote Similarity	0.6547	NPC315804
Remote Similarity	0.6545	NPC284348
Remote Similarity	0.6544	NPC266249
Remote Similarity	0.654	NPC78767
Remote Similarity	0.654	NPC473814
Remote Similarity	0.6537	NPC295158
Remote Similarity	0.6535	NPC66777
Remote Similarity	0.6535	NPC274640
Remote Similarity	0.6535	NPC471762
Remote Similarity	0.6533	NPC144452
Remote Similarity	0.6533	NPC14651
Remote Similarity	0.6533	NPC121658
Remote Similarity	0.6528	NPC471736
Remote Similarity	0.6522	NPC473186
Remote Similarity	0.6516	NPC118228
Remote Similarity	0.6512	NPC245816
Remote Similarity	0.6512	NPC476138
Remote Similarity	0.6512	NPC475774
Remote Similarity	0.6511	NPC124300
Remote Similarity	0.6509	NPC239954
Remote Similarity	0.6502	NPC303658
Remote Similarity	0.65	NPC118940
Remote Similarity	0.6498	NPC316403
Remote Similarity	0.6496	NPC41501
Remote Similarity	0.6495	NPC470586
Remote Similarity	0.6491	NPC140296
Remote Similarity	0.6491	NPC186351
Remote Similarity	0.6486	NPC152768
Remote Similarity	0.6486	NPC148183
Remote Similarity	0.6484	NPC123839
Remote Similarity	0.6483	NPC291609
Remote Similarity	0.6482	NPC476518
Remote Similarity	0.6481	NPC472061
Remote Similarity	0.648	NPC79911
Remote Similarity	0.6476	NPC473821
Remote Similarity	0.6476	NPC198673
Remote Similarity	0.6473	NPC168209
Remote Similarity	0.6473	NPC208084
Remote Similarity	0.6471	NPC232225
Remote Similarity	0.6471	NPC89508
Remote Similarity	0.6468	NPC82548
Remote Similarity	0.6466	NPC39370
Remote Similarity	0.6462	NPC141454
Remote Similarity	0.6461	NPC258048
Remote Similarity	0.6457	NPC305984
Remote Similarity	0.6449	NPC19872
Remote Similarity	0.6446	NPC472435
Remote Similarity	0.6444	NPC225279
Remote Similarity	0.6444	NPC472099
Remote Similarity	0.6441	NPC153452
Remote Similarity	0.6441	NPC16066
Remote Similarity	0.6438	NPC174758
Remote Similarity	0.6438	NPC174672
Remote Similarity	0.6435	NPC476098
Remote Similarity	0.6432	NPC472284
Remote Similarity	0.6429	NPC120798
Remote Similarity	0.6429	NPC310618
Remote Similarity	0.6429	NPC285635
Remote Similarity	0.6429	NPC197141
Remote Similarity	0.6425	NPC264176
Remote Similarity	0.6425	NPC472098
Remote Similarity	0.6422	NPC172222
Remote Similarity	0.642	NPC53534
Remote Similarity	0.6419	NPC478078
Remote Similarity	0.6415	NPC77061
Remote Similarity	0.6408	NPC207851
Remote Similarity	0.6407	NPC474688
Remote Similarity	0.6404	NPC179287
Remote Similarity	0.6402	NPC280714
Remote Similarity	0.6396	NPC74562
Remote Similarity	0.6396	NPC316181
Remote Similarity	0.6396	NPC151781
Remote Similarity	0.6393	NPC308392
Remote Similarity	0.6393	NPC297584
Remote Similarity	0.6392	NPC298288
Remote Similarity	0.639	NPC270301
Remote Similarity	0.6388	NPC175150
Remote Similarity	0.6388	NPC243633
Remote Similarity	0.6386	NPC303225
Remote Similarity	0.6385	NPC74153
Remote Similarity	0.6384	NPC312645
Remote Similarity	0.638	NPC87413
Remote Similarity	0.6376	NPC300156
Remote Similarity	0.6376	NPC470018
Remote Similarity	0.6367	NPC472436
Remote Similarity	0.6359	NPC165599
Remote Similarity	0.6355	NPC168911
Remote Similarity	0.6349	NPC26543
Remote Similarity	0.6348	NPC74575
Remote Similarity	0.6347	NPC4687
Remote Similarity	0.6343	NPC471944
Remote Similarity	0.634	NPC26872
Remote Similarity	0.634	NPC184680
Remote Similarity	0.634	NPC235685
Remote Similarity	0.6337	NPC111624
Remote Similarity	0.6335	NPC471304
Remote Similarity	0.6335	NPC470020
Remote Similarity	0.6333	NPC469489
Remote Similarity	0.6332	NPC97746
Remote Similarity	0.6329	NPC475844
Remote Similarity	0.6327	NPC298436
Remote Similarity	0.6326	NPC123395
Remote Similarity	0.6323	NPC236668
Remote Similarity	0.6321	NPC475190
Remote Similarity	0.6318	NPC472434
Remote Similarity	0.6314	NPC470785
Remote Similarity	0.6314	NPC101350
Remote Similarity	0.6311	NPC27041
Remote Similarity	0.6309	NPC49547

Drug Structure

External Identifiers

TTD	DCL000987; DCL000915
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918524; 6918525
ChEBI
CAS Number

Drug Properties

Molecular Weight	233.12
ALogP	-0.4393
MLogP	2.23
XLogP	0.663
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	52.74
RO5 Violation	0