NPASS drugs

Drug Information

Drug ID:	NPD4306
Drug Name:	Vs-5584
Molecular Formula:	C21H14F2N6O2
Canonical SMILES:	Fc1ccc2c(c1)n(cn2)c1ncc2c(n1)n(c(n2)O)[C@@H]1CCOc2c1cccc2F
Standard InCHI:	InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1
Standard InCHIKey:	DBXGGXLBTWZXBB-MRXNPFEDSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4306

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	578
0.1-0.2	5059
0.2-0.3	8086
0.3-0.4	11566
0.4-0.5	3488
0.5-0.6	1718
0.6-0.7	376
0.7-0.8	19
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	0.7672	NPC160666
Intermediate Similarity	0.7589	NPC471603
Intermediate Similarity	0.7467	NPC242923
Intermediate Similarity	0.7414	NPC130570
Intermediate Similarity	0.7349	NPC472289
Intermediate Similarity	0.7333	NPC30540
Intermediate Similarity	0.7257	NPC115595
Intermediate Similarity	0.7241	NPC250178
Intermediate Similarity	0.7241	NPC308906
Intermediate Similarity	0.7173	NPC187145
Intermediate Similarity	0.7143	NPC314954
Intermediate Similarity	0.7029	NPC107160
Intermediate Similarity	0.7021	NPC213530
Intermediate Similarity	0.7021	NPC193267
Intermediate Similarity	0.7008	NPC150447
Intermediate Similarity	0.7004	NPC477796
Intermediate Similarity	0.7004	NPC477806
Intermediate Similarity	0.7004	NPC477795
Intermediate Similarity	0.7004	NPC477805
Remote Similarity	0.6991	NPC477891
Remote Similarity	0.6991	NPC144114
Remote Similarity	0.697	NPC167860
Remote Similarity	0.697	NPC123976
Remote Similarity	0.6951	NPC471614
Remote Similarity	0.6948	NPC208060
Remote Similarity	0.6942	NPC21461
Remote Similarity	0.6932	NPC472067
Remote Similarity	0.6932	NPC472031
Remote Similarity	0.6932	NPC472066
Remote Similarity	0.6926	NPC174672
Remote Similarity	0.6905	NPC56271
Remote Similarity	0.6889	NPC267928
Remote Similarity	0.6885	NPC141053
Remote Similarity	0.6875	NPC280638
Remote Similarity	0.6856	NPC475774
Remote Similarity	0.6854	NPC164664
Remote Similarity	0.6853	NPC472068
Remote Similarity	0.6846	NPC103687
Remote Similarity	0.6846	NPC132631
Remote Similarity	0.6844	NPC469554
Remote Similarity	0.6837	NPC317054
Remote Similarity	0.6827	NPC39092
Remote Similarity	0.6822	NPC121658
Remote Similarity	0.6822	NPC14651
Remote Similarity	0.681	NPC287208
Remote Similarity	0.6793	NPC12100
Remote Similarity	0.6781	NPC174758
Remote Similarity	0.6776	NPC476518
Remote Similarity	0.6776	NPC101543
Remote Similarity	0.6758	NPC219963
Remote Similarity	0.6738	NPC82548
Remote Similarity	0.6729	NPC278874
Remote Similarity	0.6725	NPC19872
Remote Similarity	0.6708	NPC2497
Remote Similarity	0.6706	NPC472434
Remote Similarity	0.6705	NPC63109
Remote Similarity	0.6696	NPC232727
Remote Similarity	0.6695	NPC96405
Remote Similarity	0.6695	NPC171409
Remote Similarity	0.6693	NPC171393
Remote Similarity	0.6693	NPC295452
Remote Similarity	0.6682	NPC161887
Remote Similarity	0.6682	NPC266551
Remote Similarity	0.668	NPC310118
Remote Similarity	0.668	NPC180504
Remote Similarity	0.6667	NPC471615
Remote Similarity	0.6667	NPC476688
Remote Similarity	0.6667	NPC105758
Remote Similarity	0.6667	NPC476686
Remote Similarity	0.6653	NPC99891
Remote Similarity	0.6653	NPC476041
Remote Similarity	0.6653	NPC304926
Remote Similarity	0.6652	NPC176538
Remote Similarity	0.6652	NPC121772
Remote Similarity	0.6652	NPC472111
Remote Similarity	0.6639	NPC50511
Remote Similarity	0.6638	NPC469589
Remote Similarity	0.6638	NPC239954
Remote Similarity	0.6637	NPC324149
Remote Similarity	0.6636	NPC111624
Remote Similarity	0.6622	NPC134079
Remote Similarity	0.662	NPC224632
Remote Similarity	0.6612	NPC110151
Remote Similarity	0.6612	NPC17305
Remote Similarity	0.6611	NPC274982
Remote Similarity	0.6609	NPC476581
Remote Similarity	0.6609	NPC285558
Remote Similarity	0.6609	NPC287437
Remote Similarity	0.6609	NPC16452
Remote Similarity	0.6609	NPC470500
Remote Similarity	0.6609	NPC36229
Remote Similarity	0.6608	NPC198673
Remote Similarity	0.6607	NPC254762
Remote Similarity	0.6585	NPC315822
Remote Similarity	0.6567	NPC200836
Remote Similarity	0.6567	NPC245816
Remote Similarity	0.6567	NPC476138
Remote Similarity	0.6565	NPC168911
Remote Similarity	0.656	NPC295228
Remote Similarity	0.6555	NPC202605
Remote Similarity	0.6555	NPC202768
Remote Similarity	0.6555	NPC296482
Remote Similarity	0.6555	NPC112206
Remote Similarity	0.6555	NPC53069
Remote Similarity	0.6553	NPC135549
Remote Similarity	0.6548	NPC477861
Remote Similarity	0.6542	NPC124542
Remote Similarity	0.6542	NPC59779
Remote Similarity	0.6542	NPC170114
Remote Similarity	0.6542	NPC177404
Remote Similarity	0.6542	NPC471177
Remote Similarity	0.654	NPC290689
Remote Similarity	0.654	NPC113369
Remote Similarity	0.6538	NPC475070
Remote Similarity	0.6538	NPC329708
Remote Similarity	0.6538	NPC47059
Remote Similarity	0.6538	NPC274291
Remote Similarity	0.6538	NPC264166
Remote Similarity	0.6538	NPC165349
Remote Similarity	0.6538	NPC118832
Remote Similarity	0.6537	NPC26543
Remote Similarity	0.6535	NPC316756
Remote Similarity	0.6527	NPC476287
Remote Similarity	0.652	NPC158055
Remote Similarity	0.6518	NPC20249
Remote Similarity	0.6511	NPC470164
Remote Similarity	0.6511	NPC323345
Remote Similarity	0.6509	NPC315957
Remote Similarity	0.65	NPC470549
Remote Similarity	0.6485	NPC26679
Remote Similarity	0.6481	NPC31930
Remote Similarity	0.6481	NPC471178
Remote Similarity	0.6471	NPC5145
Remote Similarity	0.6468	NPC235685
Remote Similarity	0.6466	NPC476582
Remote Similarity	0.6466	NPC187558
Remote Similarity	0.6466	NPC476578
Remote Similarity	0.6466	NPC4071
Remote Similarity	0.6463	NPC84853
Remote Similarity	0.6463	NPC226202
Remote Similarity	0.646	NPC74382
Remote Similarity	0.646	NPC206251
Remote Similarity	0.6443	NPC101350
Remote Similarity	0.6434	NPC63971
Remote Similarity	0.6434	NPC91868
Remote Similarity	0.6429	NPC185782
Remote Similarity	0.6426	NPC53144
Remote Similarity	0.6426	NPC74619
Remote Similarity	0.6426	NPC472436
Remote Similarity	0.6422	NPC212213
Remote Similarity	0.6419	NPC25899
Remote Similarity	0.6417	NPC472098
Remote Similarity	0.6414	NPC313189
Remote Similarity	0.641	NPC469308
Remote Similarity	0.6408	NPC60621
Remote Similarity	0.6405	NPC470799
Remote Similarity	0.6405	NPC8022
Remote Similarity	0.6402	NPC26850
Remote Similarity	0.64	NPC284678
Remote Similarity	0.6396	NPC283152
Remote Similarity	0.639	NPC469592
Remote Similarity	0.639	NPC282247
Remote Similarity	0.639	NPC471080
Remote Similarity	0.6389	NPC48192
Remote Similarity	0.6384	NPC77101
Remote Similarity	0.6384	NPC118776
Remote Similarity	0.6383	NPC211813
Remote Similarity	0.6374	NPC472435
Remote Similarity	0.6371	NPC227908
Remote Similarity	0.6368	NPC477019
Remote Similarity	0.6367	NPC477533
Remote Similarity	0.636	NPC110741
Remote Similarity	0.636	NPC230805
Remote Similarity	0.6356	NPC223427
Remote Similarity	0.6356	NPC322482
Remote Similarity	0.6352	NPC474916
Remote Similarity	0.6349	NPC255800
Remote Similarity	0.6349	NPC96584
Remote Similarity	0.6349	NPC264176
Remote Similarity	0.6345	NPC6215
Remote Similarity	0.6337	NPC62995
Remote Similarity	0.6335	NPC201508
Remote Similarity	0.6332	NPC471891
Remote Similarity	0.6328	NPC81175
Remote Similarity	0.6327	NPC46451
Remote Similarity	0.6327	NPC17565
Remote Similarity	0.6325	NPC18487
Remote Similarity	0.632	NPC237978
Remote Similarity	0.632	NPC289786
Remote Similarity	0.632	NPC307963
Remote Similarity	0.6318	NPC470931
Remote Similarity	0.6318	NPC476465
Remote Similarity	0.6316	NPC46970
Remote Similarity	0.6307	NPC208284
Remote Similarity	0.6298	NPC234197
Remote Similarity	0.6298	NPC11017
Remote Similarity	0.6288	NPC224327
Remote Similarity	0.6288	NPC53534
Remote Similarity	0.6286	NPC467439
Remote Similarity	0.6286	NPC469594

Drug Structure

NPD4306 OpenBabel08211705262D 32 37 0 0 1 0 0 0 0 0999 V2000 0.0000 3.0000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 4.3258 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 2.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 2.8258 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4608 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 2.3258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 4.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 1.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 2.5168 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 -0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -1.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 10 28 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 6 1 6 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 18 31 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 30 32 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	420.11
ALogP	0.0446
MLogP	2.67
XLogP	3.534
HDA	6
HBD	1
Rotatable Bonds	5
TPSA	90.36
RO5 Violation	0