NPASS drugs

Drug Information

Drug ID:	NPD3235
Drug Name:
Molecular Formula:	C19H14F2N6O
Canonical SMILES:	Fc1ccc(cc1)[C@H]1N=c2cc(F)cc3c2c([C@@H]1c1ncnn1C)[nH]nc3O
Standard InCHI:	InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,25H,1H3,(H,26,28)/t15-,16-/m1/s1
Standard InCHIKey:	IUEWAGVJRJORLA-HZPDHXFCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3235

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	371
0.1-0.2	2752
0.2-0.3	10072
0.3-0.4	12680
0.4-0.5	3901
0.5-0.6	1091
0.6-0.7	23
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	0.6538	NPC469975
Remote Similarity	0.6493	NPC471603
Remote Similarity	0.6488	NPC52764
Remote Similarity	0.6479	NPC62995
Remote Similarity	0.6321	NPC208060
Remote Similarity	0.6302	NPC164664
Remote Similarity	0.63	NPC254762
Remote Similarity	0.6294	NPC477891
Remote Similarity	0.6273	NPC130570
Remote Similarity	0.6188	NPC472289
Remote Similarity	0.6186	NPC476686
Remote Similarity	0.6186	NPC476688
Remote Similarity	0.6186	NPC105758
Remote Similarity	0.6166	NPC278874
Remote Similarity	0.6149	NPC226662
Remote Similarity	0.6131	NPC144114
Remote Similarity	0.6117	NPC120070
Remote Similarity	0.6075	NPC282531
Remote Similarity	0.6073	NPC131718
Remote Similarity	0.6041	NPC317054
Remote Similarity	0.601	NPC476118
Remote Similarity	0.6	NPC141353
Remote Similarity	0.6	NPC63751
Remote Similarity	0.5989	NPC476689
Remote Similarity	0.5989	NPC476687
Remote Similarity	0.5989	NPC476685
Remote Similarity	0.5965	NPC273830
Remote Similarity	0.5961	NPC15102
Remote Similarity	0.5959	NPC224632
Remote Similarity	0.5949	NPC49217
Remote Similarity	0.5949	NPC474561
Remote Similarity	0.5949	NPC49954
Remote Similarity	0.5936	NPC282247
Remote Similarity	0.5933	NPC242209
Remote Similarity	0.5928	NPC102423
Remote Similarity	0.5926	NPC71238
Remote Similarity	0.5917	NPC242923
Remote Similarity	0.59	NPC59269
Remote Similarity	0.589	NPC153980
Remote Similarity	0.589	NPC6865
Remote Similarity	0.5885	NPC280638
Remote Similarity	0.5876	NPC282231
Remote Similarity	0.5865	NPC477166
Remote Similarity	0.5865	NPC304187
Remote Similarity	0.5853	NPC476465
Remote Similarity	0.5846	NPC194640
Remote Similarity	0.5845	NPC72956
Remote Similarity	0.5845	NPC54981
Remote Similarity	0.5833	NPC184437
Remote Similarity	0.5829	NPC313791
Remote Similarity	0.5826	NPC160666
Remote Similarity	0.5825	NPC279918
Remote Similarity	0.5818	NPC471193
Remote Similarity	0.5818	NPC471194
Remote Similarity	0.5812	NPC73952
Remote Similarity	0.5812	NPC469765
Remote Similarity	0.5812	NPC469760
Remote Similarity	0.5812	NPC25008
Remote Similarity	0.5812	NPC259644
Remote Similarity	0.5812	NPC469786
Remote Similarity	0.5812	NPC469763
Remote Similarity	0.5808	NPC194411
Remote Similarity	0.5806	NPC471155
Remote Similarity	0.5806	NPC472538
Remote Similarity	0.5804	NPC250178
Remote Similarity	0.5792	NPC215795
Remote Similarity	0.5792	NPC176199
Remote Similarity	0.5789	NPC324149
Remote Similarity	0.5789	NPC477167
Remote Similarity	0.5789	NPC473342
Remote Similarity	0.5787	NPC160105
Remote Similarity	0.5784	NPC48938
Remote Similarity	0.5781	NPC80597
Remote Similarity	0.5781	NPC75540
Remote Similarity	0.5781	NPC211572
Remote Similarity	0.5781	NPC212376
Remote Similarity	0.5781	NPC70922
Remote Similarity	0.578	NPC270241
Remote Similarity	0.5771	NPC150048
Remote Similarity	0.5771	NPC203754
Remote Similarity	0.5767	NPC114209
Remote Similarity	0.5765	NPC162268
Remote Similarity	0.576	NPC225400
Remote Similarity	0.5752	NPC473317
Remote Similarity	0.575	NPC34508
Remote Similarity	0.574	NPC471192
Remote Similarity	0.5737	NPC37548
Remote Similarity	0.5734	NPC470786
Remote Similarity	0.5721	NPC469308
Remote Similarity	0.5721	NPC230805
Remote Similarity	0.5721	NPC275305
Remote Similarity	0.5721	NPC37423
Remote Similarity	0.5714	NPC471177
Remote Similarity	0.5714	NPC475070
Remote Similarity	0.5714	NPC99666
Remote Similarity	0.5714	NPC59779
Remote Similarity	0.5714	NPC124542
Remote Similarity	0.5707	NPC24678
Remote Similarity	0.5707	NPC105818
Remote Similarity	0.5707	NPC98187
Remote Similarity	0.5707	NPC54988
Remote Similarity	0.5696	NPC323244
Remote Similarity	0.5692	NPC92796
Remote Similarity	0.5692	NPC135141
Remote Similarity	0.5688	NPC471191
Remote Similarity	0.5685	NPC311276
Remote Similarity	0.5681	NPC77555
Remote Similarity	0.568	NPC472294
Remote Similarity	0.568	NPC204717
Remote Similarity	0.5678	NPC201700
Remote Similarity	0.5677	NPC125597
Remote Similarity	0.5672	NPC39092
Remote Similarity	0.5672	NPC171393
Remote Similarity	0.5672	NPC295452
Remote Similarity	0.5672	NPC314603
Remote Similarity	0.567	NPC285469
Remote Similarity	0.567	NPC469785
Remote Similarity	0.5665	NPC151939
Remote Similarity	0.5665	NPC68354
Remote Similarity	0.5661	NPC159856
Remote Similarity	0.5659	NPC267237
Remote Similarity	0.5654	NPC187951
Remote Similarity	0.5654	NPC265576
Remote Similarity	0.5652	NPC314002
Remote Similarity	0.5652	NPC2497
Remote Similarity	0.5648	NPC54537
Remote Similarity	0.5645	NPC168861
Remote Similarity	0.5641	NPC469762
Remote Similarity	0.5641	NPC212742
Remote Similarity	0.5638	NPC477890
Remote Similarity	0.5637	NPC72980
Remote Similarity	0.5637	NPC270009
Remote Similarity	0.5634	NPC472193
Remote Similarity	0.5632	NPC254798
Remote Similarity	0.5632	NPC143872
Remote Similarity	0.5631	NPC220765
Remote Similarity	0.5625	NPC94752
Remote Similarity	0.5625	NPC171171
Remote Similarity	0.5622	NPC158129
Remote Similarity	0.5619	NPC207726
Remote Similarity	0.5619	NPC470507
Remote Similarity	0.5619	NPC471196
Remote Similarity	0.5619	NPC38736
Remote Similarity	0.5619	NPC95783
Remote Similarity	0.5619	NPC471195
Remote Similarity	0.5612	NPC230869
Remote Similarity	0.5612	NPC300238
Remote Similarity	0.5611	NPC476116
Remote Similarity	0.5608	NPC311658
Remote Similarity	0.5603	NPC156003
Remote Similarity	0.5602	NPC23420
Remote Similarity	0.5602	NPC303820
Remote Similarity	0.5602	NPC205254
Remote Similarity	0.5602	NPC106771
Remote Similarity	0.56	NPC317430

Drug Structure

NPD3235 OpenBabel08211703112D 30 34 0 0 1 0 0 0 0 0999 V2000 4.1344 -1.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -1.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 -1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 2.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 1.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -0.4813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2845 0.0067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6427 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6688 -1.5189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 3.7848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -2.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -2.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 0.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 -0.4716 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 3.3664 -1.7238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 1.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -1.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 1.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 9 1 6 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002230
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44819241
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.12
ALogP	-0.1759
MLogP	2.56
XLogP	3.643
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	87.69
RO5 Violation	0