NPASS drugs

Drug Information

Drug ID:	NPD2884
Drug Name:	Irampanel
Molecular Formula:	C18H19N3O2
Canonical SMILES:	CN(CCOc1ccccc1c1onc(n1)c1ccccc1)C
Standard InCHI:	InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
Standard InCHIKey:	QZULPCPLWGCGSL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2884

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	354
0.1-0.2	2746
0.2-0.3	9716
0.3-0.4	2986
0.4-0.5	11622
0.5-0.6	3254
0.6-0.7	205
0.7-0.8	7
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	0.7703	NPC471615
Intermediate Similarity	0.7222	NPC477589
Intermediate Similarity	0.7222	NPC477587
Intermediate Similarity	0.7161	NPC477590
Intermediate Similarity	0.7161	NPC477586
Intermediate Similarity	0.7161	NPC477585
Intermediate Similarity	0.7161	NPC477588
Remote Similarity	0.6974	NPC131885
Remote Similarity	0.6964	NPC269367
Remote Similarity	0.6953	NPC187145
Remote Similarity	0.6897	NPC314633
Remote Similarity	0.6851	NPC315822
Remote Similarity	0.6842	NPC16066
Remote Similarity	0.678	NPC471762
Remote Similarity	0.6752	NPC205372
Remote Similarity	0.6737	NPC140296
Remote Similarity	0.6737	NPC257851
Remote Similarity	0.6724	NPC298436
Remote Similarity	0.6711	NPC146418
Remote Similarity	0.6709	NPC66777
Remote Similarity	0.6681	NPC243850
Remote Similarity	0.6667	NPC157931
Remote Similarity	0.6667	NPC198503
Remote Similarity	0.6586	NPC51854
Remote Similarity	0.6582	NPC97746
Remote Similarity	0.657	NPC208898
Remote Similarity	0.6567	NPC169402
Remote Similarity	0.6552	NPC116238
Remote Similarity	0.6546	NPC9729
Remote Similarity	0.6537	NPC308137
Remote Similarity	0.6537	NPC310211
Remote Similarity	0.6529	NPC329631
Remote Similarity	0.6512	NPC470474
Remote Similarity	0.6511	NPC48317
Remote Similarity	0.6502	NPC34770
Remote Similarity	0.6483	NPC150239
Remote Similarity	0.6481	NPC50562
Remote Similarity	0.6478	NPC166712
Remote Similarity	0.6473	NPC127085
Remote Similarity	0.6454	NPC203373
Remote Similarity	0.6453	NPC62995
Remote Similarity	0.6453	NPC67658
Remote Similarity	0.6422	NPC242923
Remote Similarity	0.642	NPC196718
Remote Similarity	0.6419	NPC472287
Remote Similarity	0.6419	NPC472286
Remote Similarity	0.6414	NPC128115
Remote Similarity	0.6414	NPC174760
Remote Similarity	0.6413	NPC198401
Remote Similarity	0.6413	NPC280638
Remote Similarity	0.6404	NPC317572
Remote Similarity	0.64	NPC58209
Remote Similarity	0.6398	NPC46561
Remote Similarity	0.6398	NPC247803
Remote Similarity	0.6379	NPC217176
Remote Similarity	0.6373	NPC264400
Remote Similarity	0.6371	NPC168209
Remote Similarity	0.6364	NPC194740
Remote Similarity	0.6364	NPC287208
Remote Similarity	0.6352	NPC102593
Remote Similarity	0.6345	NPC469439
Remote Similarity	0.6345	NPC323969
Remote Similarity	0.6337	NPC115595
Remote Similarity	0.6325	NPC264176
Remote Similarity	0.6323	NPC56170
Remote Similarity	0.632	NPC249583
Remote Similarity	0.632	NPC208364
Remote Similarity	0.632	NPC160100
Remote Similarity	0.6314	NPC274982
Remote Similarity	0.6314	NPC152768
Remote Similarity	0.6314	NPC148183
Remote Similarity	0.6311	NPC160666
Remote Similarity	0.631	NPC161801
Remote Similarity	0.6305	NPC119134
Remote Similarity	0.6292	NPC243633
Remote Similarity	0.6292	NPC175150
Remote Similarity	0.6288	NPC295898
Remote Similarity	0.6286	NPC177404
Remote Similarity	0.6286	NPC473186
Remote Similarity	0.6282	NPC187501
Remote Similarity	0.6266	NPC174672
Remote Similarity	0.6265	NPC471614
Remote Similarity	0.6262	NPC471648
Remote Similarity	0.6261	NPC303658
Remote Similarity	0.6255	NPC75179
Remote Similarity	0.6255	NPC188400
Remote Similarity	0.625	NPC4687
Remote Similarity	0.625	NPC471448
Remote Similarity	0.625	NPC280799
Remote Similarity	0.625	NPC6786
Remote Similarity	0.6245	NPC3207
Remote Similarity	0.624	NPC473449
Remote Similarity	0.6239	NPC271792
Remote Similarity	0.6235	NPC67401
Remote Similarity	0.6235	NPC39370
Remote Similarity	0.6234	NPC210256
Remote Similarity	0.6234	NPC308906
Remote Similarity	0.6234	NPC208084
Remote Similarity	0.6226	NPC303374
Remote Similarity	0.6221	NPC283152
Remote Similarity	0.622	NPC173250
Remote Similarity	0.6211	NPC267928
Remote Similarity	0.6208	NPC225279
Remote Similarity	0.6207	NPC45190
Remote Similarity	0.6206	NPC72715
Remote Similarity	0.6203	NPC50511
Remote Similarity	0.6202	NPC120513
Remote Similarity	0.62	NPC168922
Remote Similarity	0.6194	NPC141053
Remote Similarity	0.6193	NPC472168
Remote Similarity	0.619	NPC316224
Remote Similarity	0.6186	NPC474428
Remote Similarity	0.6184	NPC472284
Remote Similarity	0.6181	NPC1608
Remote Similarity	0.618	NPC16249
Remote Similarity	0.6172	NPC133609
Remote Similarity	0.6163	NPC472435
Remote Similarity	0.616	NPC39500
Remote Similarity	0.6157	NPC220851
Remote Similarity	0.6151	NPC305984
Remote Similarity	0.6145	NPC473187
Remote Similarity	0.6145	NPC470017
Remote Similarity	0.6144	NPC23294
Remote Similarity	0.6144	NPC87413
Remote Similarity	0.6143	NPC26850
Remote Similarity	0.6141	NPC472099
Remote Similarity	0.6141	NPC54066
Remote Similarity	0.6139	NPC318068
Remote Similarity	0.6137	NPC300156
Remote Similarity	0.6136	NPC288305
Remote Similarity	0.6132	NPC322482
Remote Similarity	0.6128	NPC174758
Remote Similarity	0.6124	NPC244543
Remote Similarity	0.6121	NPC41216
Remote Similarity	0.612	NPC470022
Remote Similarity	0.612	NPC184680
Remote Similarity	0.6118	NPC472098
Remote Similarity	0.6118	NPC38237
Remote Similarity	0.6114	NPC112937
Remote Similarity	0.6114	NPC234933
Remote Similarity	0.6111	NPC266425
Remote Similarity	0.6111	NPC198160
Remote Similarity	0.6109	NPC56271
Remote Similarity	0.6102	NPC470020
Remote Similarity	0.6102	NPC303951
Remote Similarity	0.61	NPC288987
Remote Similarity	0.6099	NPC150308
Remote Similarity	0.6096	NPC131486
Remote Similarity	0.6096	NPC470785
Remote Similarity	0.6096	NPC473053
Remote Similarity	0.6095	NPC471649
Remote Similarity	0.6094	NPC470930
Remote Similarity	0.6092	NPC472436
Remote Similarity	0.6092	NPC129897
Remote Similarity	0.6092	NPC236668
Remote Similarity	0.6091	NPC144452
Remote Similarity	0.6091	NPC46970
Remote Similarity	0.6091	NPC216612
Remote Similarity	0.6085	NPC189079
Remote Similarity	0.6084	NPC230683
Remote Similarity	0.6083	NPC244425
Remote Similarity	0.6083	NPC15384
Remote Similarity	0.6081	NPC320394
Remote Similarity	0.6079	NPC475190
Remote Similarity	0.6077	NPC26872
Remote Similarity	0.6067	NPC101312
Remote Similarity	0.6067	NPC146976
Remote Similarity	0.6067	NPC477979
Remote Similarity	0.6063	NPC144114
Remote Similarity	0.6062	NPC1820
Remote Similarity	0.6058	NPC473041
Remote Similarity	0.6058	NPC184408
Remote Similarity	0.6054	NPC282103
Remote Similarity	0.6054	NPC241025
Remote Similarity	0.6048	NPC476999
Remote Similarity	0.6048	NPC474688
Remote Similarity	0.6048	NPC260434
Remote Similarity	0.6047	NPC471652
Remote Similarity	0.6047	NPC473188
Remote Similarity	0.6047	NPC148889
Remote Similarity	0.6043	NPC321428
Remote Similarity	0.6043	NPC72211
Remote Similarity	0.6041	NPC179287
Remote Similarity	0.6038	NPC88923
Remote Similarity	0.6038	NPC100734
Remote Similarity	0.6038	NPC315634
Remote Similarity	0.6034	NPC471304
Remote Similarity	0.6033	NPC315804
Remote Similarity	0.6033	NPC313804
Remote Similarity	0.6033	NPC136924
Remote Similarity	0.6032	NPC237978
Remote Similarity	0.6032	NPC470784
Remote Similarity	0.6032	NPC474183
Remote Similarity	0.6025	NPC478141
Remote Similarity	0.6025	NPC151781
Remote Similarity	0.6025	NPC316181
Remote Similarity	0.6025	NPC74562
Remote Similarity	0.6024	NPC72905
Remote Similarity	0.6023	NPC209981
Remote Similarity	0.6019	NPC471651

Drug Structure

NPD2884 OpenBabel08211702562D 23 25 0 0 0 0 0 0 0 0999 V2000 -3.4389 3.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 2.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	309.15
ALogP	-0.0672
MLogP	2.89
XLogP	5.128
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	51.39
RO5 Violation	1