NPASS drugs

Drug Information

Drug ID:	NPD1960
Drug Name:	Vipadenant
Molecular Formula:	C16H15N7O
Canonical SMILES:	Nc1ccc(cc1C)Cn1nnc2c1nc(=N)[nH]c2c1ccco1
Standard InCHI:	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
Standard InCHIKey:	HQSBCDPYXDGTCL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1960

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	411
0.1-0.2	3646
0.2-0.3	9051
0.3-0.4	7336
0.4-0.5	8328
0.5-0.6	1991
0.6-0.7	126
0.7-0.8	1
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	0.7085	NPC50511
Remote Similarity	0.6653	NPC39370
Remote Similarity	0.6639	NPC473186
Remote Similarity	0.661	NPC187145
Remote Similarity	0.6574	NPC258048
Remote Similarity	0.6567	NPC323969
Remote Similarity	0.654	NPC257851
Remote Similarity	0.654	NPC157931
Remote Similarity	0.6513	NPC471762
Remote Similarity	0.6513	NPC66777
Remote Similarity	0.6509	NPC471197
Remote Similarity	0.6507	NPC187501
Remote Similarity	0.6504	NPC45190
Remote Similarity	0.6483	NPC122436
Remote Similarity	0.6481	NPC471198
Remote Similarity	0.6476	NPC249583
Remote Similarity	0.6468	NPC198503
Remote Similarity	0.6466	NPC165964
Remote Similarity	0.6461	NPC235685
Remote Similarity	0.6458	NPC260434
Remote Similarity	0.6447	NPC285192
Remote Similarity	0.6444	NPC194740
Remote Similarity	0.6442	NPC471652
Remote Similarity	0.6434	NPC101350
Remote Similarity	0.6432	NPC196718
Remote Similarity	0.6383	NPC208084
Remote Similarity	0.6364	NPC102593
Remote Similarity	0.6356	NPC225279
Remote Similarity	0.6351	NPC198401
Remote Similarity	0.6336	NPC310211
Remote Similarity	0.6336	NPC308137
Remote Similarity	0.6336	NPC118940
Remote Similarity	0.6316	NPC132539
Remote Similarity	0.6309	NPC39500
Remote Similarity	0.6288	NPC300156
Remote Similarity	0.6282	NPC477979
Remote Similarity	0.6275	NPC53534
Remote Similarity	0.6274	NPC471648
Remote Similarity	0.6271	NPC248601
Remote Similarity	0.627	NPC180504
Remote Similarity	0.6261	NPC4687
Remote Similarity	0.6261	NPC280799
Remote Similarity	0.6255	NPC152620
Remote Similarity	0.625	NPC471615
Remote Similarity	0.6229	NPC244425
Remote Similarity	0.6229	NPC15384
Remote Similarity	0.6226	NPC74619
Remote Similarity	0.6223	NPC146418
Remote Similarity	0.6218	NPC150239
Remote Similarity	0.6217	NPC472789
Remote Similarity	0.6204	NPC329631
Remote Similarity	0.6203	NPC247803
Remote Similarity	0.6203	NPC46561
Remote Similarity	0.6203	NPC303658
Remote Similarity	0.6203	NPC184408
Remote Similarity	0.619	NPC471155
Remote Similarity	0.6185	NPC148889
Remote Similarity	0.6183	NPC179287
Remote Similarity	0.618	NPC123839
Remote Similarity	0.6171	NPC45389
Remote Similarity	0.6167	NPC144452
Remote Similarity	0.6166	NPC63971
Remote Similarity	0.6166	NPC91868
Remote Similarity	0.6164	NPC270241
Remote Similarity	0.6164	NPC287208
Remote Similarity	0.6157	NPC295898
Remote Similarity	0.6154	NPC87413
Remote Similarity	0.6147	NPC225400
Remote Similarity	0.6144	NPC50562
Remote Similarity	0.6143	NPC22476
Remote Similarity	0.614	NPC19872
Remote Similarity	0.6138	NPC141053
Remote Similarity	0.6132	NPC478078
Remote Similarity	0.6129	NPC6786
Remote Similarity	0.6128	NPC94157
Remote Similarity	0.6128	NPC264176
Remote Similarity	0.6124	NPC63109
Remote Similarity	0.6122	NPC474688
Remote Similarity	0.6121	NPC470786
Remote Similarity	0.6121	NPC478075
Remote Similarity	0.6121	NPC472538
Remote Similarity	0.6118	NPC67658
Remote Similarity	0.6118	NPC67401
Remote Similarity	0.6116	NPC115588
Remote Similarity	0.6113	NPC208898
Remote Similarity	0.6109	NPC168209
Remote Similarity	0.6109	NPC303374
Remote Similarity	0.6102	NPC476287
Remote Similarity	0.6098	NPC49547
Remote Similarity	0.6094	NPC266249
Remote Similarity	0.6094	NPC82548
Remote Similarity	0.6092	NPC169402
Remote Similarity	0.6092	NPC312645
Remote Similarity	0.6091	NPC470018
Remote Similarity	0.6089	NPC473187
Remote Similarity	0.6085	NPC242923
Remote Similarity	0.6083	NPC472099
Remote Similarity	0.6078	NPC26543
Remote Similarity	0.6076	NPC116238
Remote Similarity	0.607	NPC176538
Remote Similarity	0.6068	NPC174758
Remote Similarity	0.6068	NPC174672
Remote Similarity	0.6066	NPC74575
Remote Similarity	0.6061	NPC245816
Remote Similarity	0.6061	NPC476138
Remote Similarity	0.6057	NPC160666
Remote Similarity	0.6053	NPC112937
Remote Similarity	0.6052	NPC321428
Remote Similarity	0.605	NPC322064
Remote Similarity	0.6045	NPC314659
Remote Similarity	0.6044	NPC79213
Remote Similarity	0.6043	NPC232727
Remote Similarity	0.6043	NPC269367
Remote Similarity	0.6041	NPC274640
Remote Similarity	0.6034	NPC89508
Remote Similarity	0.6033	NPC175150
Remote Similarity	0.6033	NPC243633
Remote Similarity	0.6032	NPC171393
Remote Similarity	0.6032	NPC295452
Remote Similarity	0.6026	NPC476465
Remote Similarity	0.6025	NPC305984
Remote Similarity	0.6017	NPC132642
Remote Similarity	0.6009	NPC299582
Remote Similarity	0.6008	NPC244543
Remote Similarity	0.6	NPC240384
Remote Similarity	0.6	NPC197335
Remote Similarity	0.6	NPC472061
Remote Similarity	0.5992	NPC474428
Remote Similarity	0.5992	NPC475253
Remote Similarity	0.5992	NPC60621
Remote Similarity	0.5991	NPC235194
Remote Similarity	0.5991	NPC41216
Remote Similarity	0.5984	NPC125597
Remote Similarity	0.5984	NPC182222
Remote Similarity	0.5983	NPC148183
Remote Similarity	0.5983	NPC152768
Remote Similarity	0.5983	NPC72211
Remote Similarity	0.5982	NPC242928
Remote Similarity	0.5975	NPC288987
Remote Similarity	0.5974	NPC214368
Remote Similarity	0.5973	NPC176127
Remote Similarity	0.5967	NPC220851
Remote Similarity	0.5966	NPC472259
Remote Similarity	0.5965	NPC70259
Remote Similarity	0.5964	NPC160381
Remote Similarity	0.5958	NPC27041
Remote Similarity	0.5957	NPC39679
Remote Similarity	0.5957	NPC116555
Remote Similarity	0.595	NPC174760
Remote Similarity	0.5946	NPC84478
Remote Similarity	0.5946	NPC314882
Remote Similarity	0.5943	NPC93653
Remote Similarity	0.5941	NPC16066
Remote Similarity	0.5941	NPC118228
Remote Similarity	0.594	NPC472286
Remote Similarity	0.594	NPC472287
Remote Similarity	0.5939	NPC267928
Remote Similarity	0.5936	NPC15801
Remote Similarity	0.5934	NPC131885
Remote Similarity	0.5932	NPC475133
Remote Similarity	0.5929	NPC475844
Remote Similarity	0.5924	NPC472098
Remote Similarity	0.5923	NPC295548
Remote Similarity	0.5923	NPC165599
Remote Similarity	0.5922	NPC208522
Remote Similarity	0.5921	NPC205934
Remote Similarity	0.5921	NPC43787
Remote Similarity	0.5919	NPC241025
Remote Similarity	0.5918	NPC122886
Remote Similarity	0.5917	NPC62995
Remote Similarity	0.5917	NPC274982
Remote Similarity	0.5917	NPC36405
Remote Similarity	0.5915	NPC243850
Remote Similarity	0.5915	NPC283117
Remote Similarity	0.5915	NPC16249
Remote Similarity	0.5913	NPC151171
Remote Similarity	0.5913	NPC100863
Remote Similarity	0.5913	NPC30540
Remote Similarity	0.5911	NPC314954
Remote Similarity	0.5909	NPC308906
Remote Similarity	0.5909	NPC298436
Remote Similarity	0.5907	NPC471304
Remote Similarity	0.5907	NPC167860
Remote Similarity	0.5907	NPC123976
Remote Similarity	0.5904	NPC207686
Remote Similarity	0.5904	NPC469554
Remote Similarity	0.5902	NPC216612
Remote Similarity	0.59	NPC478083
Remote Similarity	0.5899	NPC85482
Remote Similarity	0.5897	NPC87714
Remote Similarity	0.5895	NPC470787
Remote Similarity	0.5895	NPC472539
Remote Similarity	0.5895	NPC472540
Remote Similarity	0.5895	NPC102592
Remote Similarity	0.5895	NPC79356
Remote Similarity	0.5894	NPC185197
Remote Similarity	0.5893	NPC87391
Remote Similarity	0.5892	NPC267811
Remote Similarity	0.5887	NPC18487
Remote Similarity	0.5887	NPC128823

Drug Structure

NPD1960 OpenBabel08211701392D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6984 3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 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 -2.0074 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.1691 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 1.6092 -0.1691 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 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -3.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 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 0.4067 0.9135 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 3.4457 0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 3.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 2.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000725
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21874557
ChEBI
CAS Number

Drug Properties

Molecular Weight	321.13
ALogP	-1.7572
MLogP	2.34
XLogP	2.183
HDA	7
HBD	3
Rotatable Bonds	5
TPSA	118.11
RO5 Violation	0