NPASS drugs

Drug Information

Drug ID:	NPD3467
Drug Name:
Molecular Formula:	C19H22F2N4O
Canonical SMILES:	Fc1ccc(cc1)OC[C@@H]1CC[C@@H]2N(C1)CCN(C2)c1ncc(cn1)F
Standard InCHI:	InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m1/s1
Standard InCHIKey:	QXWNESOGWFJDFR-PBHICJAKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3467

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	512
0.1-0.2	6164
0.2-0.3	6961
0.3-0.4	11196
0.4-0.5	4656
0.5-0.6	1265
0.6-0.7	136
0.7-0.8	0
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
Remote Similarity	0.6913	NPC56271
Remote Similarity	0.6802	NPC160666
Remote Similarity	0.68	NPC472289
Remote Similarity	0.6714	NPC242923
Remote Similarity	0.6667	NPC470474
Remote Similarity	0.6623	NPC30540
Remote Similarity	0.6615	NPC471178
Remote Similarity	0.6607	NPC115595
Remote Similarity	0.6602	NPC473053
Remote Similarity	0.6597	NPC471177
Remote Similarity	0.6597	NPC59779
Remote Similarity	0.6597	NPC124542
Remote Similarity	0.6575	NPC308906
Remote Similarity	0.6513	NPC476518
Remote Similarity	0.6509	NPC274291
Remote Similarity	0.6509	NPC264166
Remote Similarity	0.6509	NPC47059
Remote Similarity	0.6509	NPC165349
Remote Similarity	0.6509	NPC118832
Remote Similarity	0.6509	NPC329708
Remote Similarity	0.6505	NPC289786
Remote Similarity	0.65	NPC250178
Remote Similarity	0.648	NPC14651
Remote Similarity	0.648	NPC121658
Remote Similarity	0.6479	NPC472111
Remote Similarity	0.6474	NPC315257
Remote Similarity	0.6452	NPC471603
Remote Similarity	0.6447	NPC111624
Remote Similarity	0.6445	NPC31930
Remote Similarity	0.6435	NPC290689
Remote Similarity	0.6429	NPC287437
Remote Similarity	0.6429	NPC164664
Remote Similarity	0.6368	NPC477806
Remote Similarity	0.6368	NPC477795
Remote Similarity	0.6368	NPC477805
Remote Similarity	0.6368	NPC477796
Remote Similarity	0.6355	NPC476581
Remote Similarity	0.6355	NPC36229
Remote Similarity	0.6355	NPC16452
Remote Similarity	0.6351	NPC476578
Remote Similarity	0.6351	NPC4071
Remote Similarity	0.6351	NPC476582
Remote Similarity	0.6344	NPC314954
Remote Similarity	0.6337	NPC219963
Remote Similarity	0.6321	NPC84508
Remote Similarity	0.6321	NPC315957
Remote Similarity	0.6318	NPC50511
Remote Similarity	0.63	NPC187145
Remote Similarity	0.6298	NPC133140
Remote Similarity	0.6298	NPC195268
Remote Similarity	0.6284	NPC167860
Remote Similarity	0.6284	NPC123976
Remote Similarity	0.6256	NPC266551
Remote Similarity	0.6256	NPC161887
Remote Similarity	0.6256	NPC118776
Remote Similarity	0.625	NPC323345
Remote Similarity	0.625	NPC470164
Remote Similarity	0.6239	NPC471614
Remote Similarity	0.6231	NPC476688
Remote Similarity	0.6231	NPC476686
Remote Similarity	0.6231	NPC105758
Remote Similarity	0.6229	NPC316756
Remote Similarity	0.6227	NPC264176
Remote Similarity	0.6224	NPC97367
Remote Similarity	0.6204	NPC285558
Remote Similarity	0.6188	NPC12100
Remote Similarity	0.6184	NPC254762
Remote Similarity	0.6176	NPC144114
Remote Similarity	0.6173	NPC177404
Remote Similarity	0.6168	NPC121772
Remote Similarity	0.6167	NPC472031
Remote Similarity	0.6167	NPC472066
Remote Similarity	0.6167	NPC472067
Remote Similarity	0.6165	NPC20249
Remote Similarity	0.6161	NPC280638
Remote Similarity	0.6154	NPC202605
Remote Similarity	0.6154	NPC53069
Remote Similarity	0.6154	NPC472098
Remote Similarity	0.6154	NPC296482
Remote Similarity	0.6154	NPC112206
Remote Similarity	0.6154	NPC202768
Remote Similarity	0.6151	NPC472068
Remote Similarity	0.615	NPC17305
Remote Similarity	0.6147	NPC313189
Remote Similarity	0.614	NPC232727
Remote Similarity	0.6133	NPC17565
Remote Similarity	0.6131	NPC278874
Remote Similarity	0.6122	NPC285635
Remote Similarity	0.6119	NPC208060
Remote Similarity	0.6119	NPC476465
Remote Similarity	0.6117	NPC284559
Remote Similarity	0.6106	NPC472099
Remote Similarity	0.6106	NPC74382
Remote Similarity	0.6106	NPC206251
Remote Similarity	0.6103	NPC208751
Remote Similarity	0.6096	NPC130570
Remote Similarity	0.6094	NPC255800
Remote Similarity	0.6094	NPC96584
Remote Similarity	0.6093	NPC329793
Remote Similarity	0.6093	NPC176538
Remote Similarity	0.6093	NPC477019
Remote Similarity	0.6092	NPC75179
Remote Similarity	0.6091	NPC174672
Remote Similarity	0.6091	NPC469589
Remote Similarity	0.6091	NPC174758
Remote Similarity	0.6091	NPC224632
Remote Similarity	0.6085	NPC471323
Remote Similarity	0.6081	NPC171409
Remote Similarity	0.6081	NPC96405
Remote Similarity	0.6078	NPC201508
Remote Similarity	0.6077	NPC110741
Remote Similarity	0.6077	NPC224327
Remote Similarity	0.6073	NPC135549
Remote Similarity	0.6063	NPC113369
Remote Similarity	0.6062	NPC213530
Remote Similarity	0.6062	NPC193267
Remote Similarity	0.6059	NPC150048
Remote Similarity	0.6059	NPC203754
Remote Similarity	0.6056	NPC194967
Remote Similarity	0.6048	NPC134079
Remote Similarity	0.6045	NPC82548
Remote Similarity	0.6045	NPC475910
Remote Similarity	0.6043	NPC295228
Remote Similarity	0.6043	NPC2497
Remote Similarity	0.6038	NPC226202
Remote Similarity	0.6031	NPC26872
Remote Similarity	0.6029	NPC283152
Remote Similarity	0.6028	NPC267928
Remote Similarity	0.6026	NPC65277
Remote Similarity	0.6026	NPC322482
Remote Similarity	0.602	NPC26850
Remote Similarity	0.6019	NPC92111
Remote Similarity	0.6019	NPC329747
Remote Similarity	0.6019	NPC477891
Remote Similarity	0.6017	NPC107160
Remote Similarity	0.6009	NPC26679
Remote Similarity	0.5983	NPC469554
Remote Similarity	0.5982	NPC162530
Remote Similarity	0.5973	NPC473513
Remote Similarity	0.5972	NPC76748
Remote Similarity	0.597	NPC1527
Remote Similarity	0.596	NPC25899
Remote Similarity	0.5957	NPC180504
Remote Similarity	0.5947	NPC173080
Remote Similarity	0.5945	NPC19872
Remote Similarity	0.5945	NPC234197
Remote Similarity	0.5945	NPC249040
Remote Similarity	0.5941	NPC99891
Remote Similarity	0.594	NPC21461
Remote Similarity	0.5936	NPC245816
Remote Similarity	0.5936	NPC476138
Remote Similarity	0.593	NPC48192
Remote Similarity	0.5929	NPC152768
Remote Similarity	0.5929	NPC274982
Remote Similarity	0.5929	NPC148183
Remote Similarity	0.5927	NPC150447
Remote Similarity	0.5924	NPC230805
Remote Similarity	0.5924	NPC296527
Remote Similarity	0.5915	NPC101543
Remote Similarity	0.5911	NPC149471
Remote Similarity	0.5911	NPC258773
Remote Similarity	0.5911	NPC471080
Remote Similarity	0.5911	NPC271215
Remote Similarity	0.5911	NPC469592
Remote Similarity	0.5907	NPC13880
Remote Similarity	0.5905	NPC132631
Remote Similarity	0.5905	NPC103687
Remote Similarity	0.5903	NPC304926
Remote Similarity	0.5903	NPC476041
Remote Similarity	0.5901	NPC287208
Remote Similarity	0.59	NPC263439
Remote Similarity	0.59	NPC473057
Remote Similarity	0.5893	NPC208284
Remote Similarity	0.5888	NPC307963
Remote Similarity	0.5888	NPC329541
Remote Similarity	0.588	NPC224928
Remote Similarity	0.5877	NPC473822
Remote Similarity	0.5877	NPC100079
Remote Similarity	0.5877	NPC23614
Remote Similarity	0.5874	NPC185782
Remote Similarity	0.587	NPC310118
Remote Similarity	0.5867	NPC251160
Remote Similarity	0.5864	NPC475774
Remote Similarity	0.5862	NPC471615
Remote Similarity	0.5851	NPC39092
Remote Similarity	0.5851	NPC295452
Remote Similarity	0.5851	NPC171393
Remote Similarity	0.5848	NPC470020
Remote Similarity	0.5848	NPC188420
Remote Similarity	0.5848	NPC11464
Remote Similarity	0.5844	NPC280272
Remote Similarity	0.5841	NPC476287
Remote Similarity	0.5833	NPC251090
Remote Similarity	0.5825	NPC288943
Remote Similarity	0.5823	NPC329631
Remote Similarity	0.5817	NPC222592
Remote Similarity	0.5817	NPC168486
Remote Similarity	0.5815	NPC470549
Remote Similarity	0.5815	NPC235076
Remote Similarity	0.5812	NPC110151

Drug Structure

NPD3467 OpenBabel08211703112D 26 29 0 0 1 0 0 0 0 0999 V2000 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 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 0.0000 -2.0000 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 4.3301 1.5000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 3.4641 0.0000 0.0000 C 0 0 1 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 F 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 3 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 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 15 2 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 23 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 13 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 1 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012679
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9820261
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.18
ALogP	0.5008
MLogP	2.78
XLogP	3.041
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	41.49
RO5 Violation	0