NPASS drugs

Drug Information

Drug ID:	NPD3419
Drug Name:
Molecular Formula:	C19H21F3N6
Canonical SMILES:	CCc1cncnc1N1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)C(F)(F)F
Standard InCHI:	InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
Standard InCHIKey:	FBLPQCAQRNSVHB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3419

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	1173
0.1-0.2	11322
0.2-0.3	13139
0.3-0.4	2282
0.4-0.5	1386
0.5-0.6	1147
0.6-0.7	399
0.7-0.8	40
0.8-0.85	2
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	0.8103	NPC300238
Intermediate Similarity	0.8056	NPC317054
Intermediate Similarity	0.7953	NPC114209
Intermediate Similarity	0.791	NPC470203
Intermediate Similarity	0.7887	NPC469308
Intermediate Similarity	0.7853	NPC470204
Intermediate Similarity	0.7654	NPC122141
Intermediate Similarity	0.7614	NPC470233
Intermediate Similarity	0.7574	NPC216159
Intermediate Similarity	0.7528	NPC476219
Intermediate Similarity	0.7443	NPC201380
Intermediate Similarity	0.7443	NPC179787
Intermediate Similarity	0.7401	NPC321911
Intermediate Similarity	0.7386	NPC63545
Intermediate Similarity	0.7377	NPC317105
Intermediate Similarity	0.7374	NPC325903
Intermediate Similarity	0.7368	NPC307191
Intermediate Similarity	0.7345	NPC469811
Intermediate Similarity	0.734	NPC280852
Intermediate Similarity	0.733	NPC471603
Intermediate Similarity	0.7303	NPC282531
Intermediate Similarity	0.7238	NPC120070
Intermediate Similarity	0.7238	NPC476297
Intermediate Similarity	0.7228	NPC225018
Intermediate Similarity	0.7174	NPC44773
Intermediate Similarity	0.7174	NPC215584
Intermediate Similarity	0.7158	NPC236711
Intermediate Similarity	0.7136	NPC116555
Intermediate Similarity	0.7135	NPC204141
Intermediate Similarity	0.7135	NPC253687
Intermediate Similarity	0.712	NPC56765
Intermediate Similarity	0.7109	NPC267811
Intermediate Similarity	0.7105	NPC471579
Intermediate Similarity	0.7095	NPC143872
Intermediate Similarity	0.709	NPC82331
Intermediate Similarity	0.7072	NPC40070
Intermediate Similarity	0.7026	NPC108011
Intermediate Similarity	0.7022	NPC42483
Intermediate Similarity	0.702	NPC231536
Intermediate Similarity	0.7006	NPC115611
Intermediate Similarity	0.7006	NPC284635
Intermediate Similarity	0.7005	NPC90723
Remote Similarity	0.6979	NPC474958
Remote Similarity	0.6959	NPC16659
Remote Similarity	0.6949	NPC88097
Remote Similarity	0.6949	NPC73767
Remote Similarity	0.6949	NPC110126
Remote Similarity	0.6935	NPC318065
Remote Similarity	0.6935	NPC206819
Remote Similarity	0.691	NPC469783
Remote Similarity	0.691	NPC469784
Remote Similarity	0.691	NPC469768
Remote Similarity	0.691	NPC469779
Remote Similarity	0.691	NPC469767
Remote Similarity	0.691	NPC469761
Remote Similarity	0.691	NPC469780
Remote Similarity	0.6907	NPC265710
Remote Similarity	0.6885	NPC53947
Remote Similarity	0.6878	NPC274229
Remote Similarity	0.6872	NPC469766
Remote Similarity	0.6868	NPC470111
Remote Similarity	0.6868	NPC21605
Remote Similarity	0.6856	NPC473380
Remote Similarity	0.6856	NPC240088
Remote Similarity	0.6842	NPC49217
Remote Similarity	0.6839	NPC297034
Remote Similarity	0.6836	NPC105127
Remote Similarity	0.6836	NPC125746
Remote Similarity	0.6836	NPC314102
Remote Similarity	0.6836	NPC251722
Remote Similarity	0.6836	NPC84911
Remote Similarity	0.6818	NPC198988
Remote Similarity	0.6813	NPC288838
Remote Similarity	0.6809	NPC229173
Remote Similarity	0.6802	NPC471609
Remote Similarity	0.68	NPC472289
Remote Similarity	0.6791	NPC286427
Remote Similarity	0.678	NPC261195
Remote Similarity	0.678	NPC96102
Remote Similarity	0.678	NPC265576
Remote Similarity	0.678	NPC29886
Remote Similarity	0.6771	NPC97343
Remote Similarity	0.6758	NPC130570
Remote Similarity	0.6757	NPC469975
Remote Similarity	0.6755	NPC41257
Remote Similarity	0.6755	NPC221786
Remote Similarity	0.6755	NPC474880
Remote Similarity	0.6755	NPC475990
Remote Similarity	0.6743	NPC82295
Remote Similarity	0.6737	NPC478182
Remote Similarity	0.6737	NPC478184
Remote Similarity	0.6736	NPC201634
Remote Similarity	0.6729	NPC282247
Remote Similarity	0.6726	NPC470323
Remote Similarity	0.6722	NPC59084
Remote Similarity	0.6714	NPC54981
Remote Similarity	0.6711	NPC158055
Remote Similarity	0.6703	NPC33421
Remote Similarity	0.6702	NPC216643
Remote Similarity	0.6696	NPC267078
Remote Similarity	0.6696	NPC935
Remote Similarity	0.6686	NPC282398
Remote Similarity	0.6685	NPC325252
Remote Similarity	0.6685	NPC473868
Remote Similarity	0.6685	NPC63157
Remote Similarity	0.6684	NPC194411
Remote Similarity	0.6667	NPC86288
Remote Similarity	0.6667	NPC314372
Remote Similarity	0.6667	NPC474357
Remote Similarity	0.6649	NPC247987
Remote Similarity	0.6648	NPC190296
Remote Similarity	0.6648	NPC101165
Remote Similarity	0.663	NPC2949
Remote Similarity	0.663	NPC279081
Remote Similarity	0.6615	NPC280864
Remote Similarity	0.6615	NPC17751
Remote Similarity	0.6613	NPC105818
Remote Similarity	0.6613	NPC24678
Remote Similarity	0.6607	NPC69843
Remote Similarity	0.6598	NPC474897
Remote Similarity	0.6597	NPC478185
Remote Similarity	0.6593	NPC197068
Remote Similarity	0.6592	NPC107160
Remote Similarity	0.6589	NPC147810
Remote Similarity	0.6583	NPC191415
Remote Similarity	0.6582	NPC37423
Remote Similarity	0.6582	NPC275305
Remote Similarity	0.658	NPC56233
Remote Similarity	0.6579	NPC92796
Remote Similarity	0.6579	NPC477591
Remote Similarity	0.6579	NPC293487
Remote Similarity	0.6579	NPC135141
Remote Similarity	0.6573	NPC71238
Remote Similarity	0.6561	NPC476464
Remote Similarity	0.656	NPC173344
Remote Similarity	0.6557	NPC20144
Remote Similarity	0.6557	NPC475288
Remote Similarity	0.6543	NPC469763
Remote Similarity	0.6543	NPC469765
Remote Similarity	0.6543	NPC469786
Remote Similarity	0.6543	NPC469760
Remote Similarity	0.6543	NPC73952
Remote Similarity	0.6543	NPC25008
Remote Similarity	0.6543	NPC200214
Remote Similarity	0.6543	NPC259644
Remote Similarity	0.6538	NPC476521
Remote Similarity	0.6538	NPC230002
Remote Similarity	0.6536	NPC296437
Remote Similarity	0.6535	NPC141612
Remote Similarity	0.6535	NPC135601
Remote Similarity	0.6535	NPC17273
Remote Similarity	0.6532	NPC27740
Remote Similarity	0.653	NPC149014
Remote Similarity	0.6528	NPC2165
Remote Similarity	0.6528	NPC195507
Remote Similarity	0.6526	NPC473362
Remote Similarity	0.6526	NPC166492
Remote Similarity	0.6519	NPC476528
Remote Similarity	0.6519	NPC169433
Remote Similarity	0.6519	NPC476433
Remote Similarity	0.6518	NPC187145
Remote Similarity	0.6517	NPC284678
Remote Similarity	0.6517	NPC467063
Remote Similarity	0.6515	NPC68354
Remote Similarity	0.6508	NPC75540
Remote Similarity	0.6508	NPC212376
Remote Similarity	0.6508	NPC80597
Remote Similarity	0.6508	NPC211572
Remote Similarity	0.6508	NPC70922
Remote Similarity	0.6505	NPC471957
Remote Similarity	0.6495	NPC478183
Remote Similarity	0.6494	NPC166424
Remote Similarity	0.6494	NPC146373
Remote Similarity	0.6494	NPC245244
Remote Similarity	0.6486	NPC470440
Remote Similarity	0.6486	NPC159856
Remote Similarity	0.6485	NPC476341
Remote Similarity	0.6484	NPC476013
Remote Similarity	0.6484	NPC476522
Remote Similarity	0.6484	NPC474986
Remote Similarity	0.6482	NPC176199
Remote Similarity	0.6482	NPC215795
Remote Similarity	0.6478	NPC30540
Remote Similarity	0.6477	NPC21174
Remote Similarity	0.6477	NPC271797
Remote Similarity	0.6471	NPC77022
Remote Similarity	0.6468	NPC48938
Remote Similarity	0.6468	NPC102755
Remote Similarity	0.6466	NPC39092
Remote Similarity	0.6464	NPC150259
Remote Similarity	0.6461	NPC471322
Remote Similarity	0.6456	NPC316018
Remote Similarity	0.6456	NPC315617
Remote Similarity	0.6456	NPC314058
Remote Similarity	0.6456	NPC316359
Remote Similarity	0.6455	NPC138842
Remote Similarity	0.6453	NPC48564
Remote Similarity	0.6453	NPC265605
Remote Similarity	0.6453	NPC182570
Remote Similarity	0.6447	NPC477611

Drug Structure

NPD3419 OpenBabel08211703112D 29 32 0 0 0 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 2.1636 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 3.0000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.4315 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 3.4641 3.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -0.9345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.0655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -1.3005 0.0000 F 0 0 0 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 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 3.6915 0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 23 2 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 24 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018045
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51371303
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.18
ALogP	1.069
MLogP	2.56
XLogP	3.598
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	60.94
RO5 Violation	0