NPASS drugs

Drug Information

Drug ID:	NPD2406
Drug Name:
Molecular Formula:	C17H17F3N4
Canonical SMILES:	CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F
Standard InCHI:	InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3
Standard InCHIKey:	LXFHSCDLMBZYKY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2406

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	1010
0.1-0.2	11190
0.2-0.3	13139
0.3-0.4	2497
0.4-0.5	1460
0.5-0.6	1150
0.6-0.7	397
0.7-0.8	46
0.8-0.85	1
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	0.8198	NPC317054
Intermediate Similarity	0.7751	NPC476219
Intermediate Similarity	0.7733	NPC470203
Intermediate Similarity	0.7679	NPC40070
Intermediate Similarity	0.7674	NPC470204
Intermediate Similarity	0.7529	NPC470233
Intermediate Similarity	0.7514	NPC300238
Intermediate Similarity	0.7471	NPC122141
Intermediate Similarity	0.7456	NPC470111
Intermediate Similarity	0.7448	NPC469308
Intermediate Similarity	0.7442	NPC476297
Intermediate Similarity	0.7439	NPC314102
Intermediate Similarity	0.7439	NPC251722
Intermediate Similarity	0.7429	NPC225018
Intermediate Similarity	0.7386	NPC478182
Intermediate Similarity	0.7353	NPC201380
Intermediate Similarity	0.7353	NPC179787
Intermediate Similarity	0.731	NPC321911
Intermediate Similarity	0.7294	NPC63545
Intermediate Similarity	0.7283	NPC325903
Intermediate Similarity	0.7253	NPC280852
Intermediate Similarity	0.7251	NPC114209
Intermediate Similarity	0.7251	NPC469811
Intermediate Similarity	0.7232	NPC478185
Intermediate Similarity	0.7219	NPC20144
Intermediate Similarity	0.7216	NPC477591
Intermediate Similarity	0.7216	NPC293487
Intermediate Similarity	0.7207	NPC56233
Intermediate Similarity	0.7189	NPC307191
Intermediate Similarity	0.7126	NPC150259
Intermediate Similarity	0.7125	NPC476322
Intermediate Similarity	0.7117	NPC476131
Intermediate Similarity	0.7112	NPC108011
Intermediate Similarity	0.7111	NPC478183
Intermediate Similarity	0.7104	NPC297034
Intermediate Similarity	0.7095	NPC478184
Intermediate Similarity	0.7083	NPC169433
Intermediate Similarity	0.7079	NPC44773
Intermediate Similarity	0.7079	NPC215584
Intermediate Similarity	0.7073	NPC69914
Intermediate Similarity	0.7062	NPC236711
Intermediate Similarity	0.7056	NPC2165
Intermediate Similarity	0.7056	NPC195507
Intermediate Similarity	0.7033	NPC91895
Intermediate Similarity	0.7022	NPC56765
Intermediate Similarity	0.7011	NPC471579
Intermediate Similarity	0.7	NPC317105
Remote Similarity	0.697	NPC282398
Remote Similarity	0.6968	NPC471609
Remote Similarity	0.6957	NPC46358
Remote Similarity	0.694	NPC32534
Remote Similarity	0.6937	NPC265605
Remote Similarity	0.6937	NPC182570
Remote Similarity	0.6937	NPC48564
Remote Similarity	0.6936	NPC86288
Remote Similarity	0.6936	NPC204141
Remote Similarity	0.6912	NPC471603
Remote Similarity	0.691	NPC51054
Remote Similarity	0.6906	NPC90723
Remote Similarity	0.6902	NPC82331
Remote Similarity	0.6897	NPC143872
Remote Similarity	0.6875	NPC472289
Remote Similarity	0.6864	NPC216159
Remote Similarity	0.6862	NPC16659
Remote Similarity	0.6842	NPC73767
Remote Similarity	0.6842	NPC88097
Remote Similarity	0.6839	NPC231536
Remote Similarity	0.6833	NPC206819
Remote Similarity	0.6833	NPC318065
Remote Similarity	0.6809	NPC12649
Remote Similarity	0.6809	NPC265710
Remote Similarity	0.6802	NPC469779
Remote Similarity	0.6802	NPC469780
Remote Similarity	0.6802	NPC115611
Remote Similarity	0.6802	NPC469767
Remote Similarity	0.6802	NPC469784
Remote Similarity	0.6802	NPC469783
Remote Similarity	0.6802	NPC469761
Remote Similarity	0.6802	NPC469768
Remote Similarity	0.6792	NPC297486
Remote Similarity	0.6792	NPC471402
Remote Similarity	0.6792	NPC240136
Remote Similarity	0.6791	NPC474958
Remote Similarity	0.678	NPC53947
Remote Similarity	0.6776	NPC274229
Remote Similarity	0.6763	NPC469766
Remote Similarity	0.6763	NPC88121
Remote Similarity	0.676	NPC120070
Remote Similarity	0.6744	NPC32002
Remote Similarity	0.6744	NPC316811
Remote Similarity	0.6744	NPC110126
Remote Similarity	0.6744	NPC315348
Remote Similarity	0.6744	NPC104483
Remote Similarity	0.6742	NPC469975
Remote Similarity	0.6739	NPC49217
Remote Similarity	0.6726	NPC101165
Remote Similarity	0.6725	NPC84911
Remote Similarity	0.6719	NPC476341
Remote Similarity	0.6709	NPC143156
Remote Similarity	0.6706	NPC198988
Remote Similarity	0.6705	NPC288838
Remote Similarity	0.6705	NPC478186
Remote Similarity	0.6704	NPC138842
Remote Similarity	0.6703	NPC229173
Remote Similarity	0.6687	NPC329825
Remote Similarity	0.6685	NPC129721
Remote Similarity	0.6685	NPC286427
Remote Similarity	0.6684	NPC24864
Remote Similarity	0.6667	NPC96102
Remote Similarity	0.6667	NPC21605
Remote Similarity	0.6667	NPC29886
Remote Similarity	0.6667	NPC97343
Remote Similarity	0.6667	NPC261195
Remote Similarity	0.6667	NPC253687
Remote Similarity	0.6667	NPC473380
Remote Similarity	0.6667	NPC240088
Remote Similarity	0.6648	NPC474880
Remote Similarity	0.6648	NPC475990
Remote Similarity	0.6648	NPC221786
Remote Similarity	0.6648	NPC41257
Remote Similarity	0.6646	NPC91958
Remote Similarity	0.6634	NPC116555
Remote Similarity	0.6631	NPC201634
Remote Similarity	0.6629	NPC282531
Remote Similarity	0.6628	NPC105127
Remote Similarity	0.6628	NPC125746
Remote Similarity	0.6627	NPC471322
Remote Similarity	0.6627	NPC82295
Remote Similarity	0.6612	NPC81229
Remote Similarity	0.6612	NPC255229
Remote Similarity	0.6609	NPC284635
Remote Similarity	0.6606	NPC27740
Remote Similarity	0.6606	NPC122718
Remote Similarity	0.66	NPC265576
Remote Similarity	0.6593	NPC216643
Remote Similarity	0.6592	NPC33421
Remote Similarity	0.6578	NPC194411
Remote Similarity	0.657	NPC325252
Remote Similarity	0.6566	NPC245244
Remote Similarity	0.6566	NPC166424
Remote Similarity	0.6566	NPC146373
Remote Similarity	0.6562	NPC84268
Remote Similarity	0.6561	NPC27802
Remote Similarity	0.6561	NPC469938
Remote Similarity	0.6554	NPC314372
Remote Similarity	0.6545	NPC290094
Remote Similarity	0.6543	NPC143603
Remote Similarity	0.6534	NPC190296
Remote Similarity	0.6532	NPC30540
Remote Similarity	0.6529	NPC256893
Remote Similarity	0.6522	NPC476566
Remote Similarity	0.6514	NPC279081
Remote Similarity	0.6514	NPC59084
Remote Similarity	0.6514	NPC2949
Remote Similarity	0.65	NPC24678
Remote Similarity	0.65	NPC105818
Remote Similarity	0.649	NPC147810
Remote Similarity	0.6489	NPC474897
Remote Similarity	0.6486	NPC194881
Remote Similarity	0.6481	NPC81561
Remote Similarity	0.6477	NPC191415
Remote Similarity	0.6477	NPC63157
Remote Similarity	0.6477	NPC473868
Remote Similarity	0.6474	NPC275305
Remote Similarity	0.6474	NPC37423
Remote Similarity	0.6471	NPC158055
Remote Similarity	0.6467	NPC135141
Remote Similarity	0.6467	NPC92796
Remote Similarity	0.6463	NPC215519
Remote Similarity	0.6462	NPC173344
Remote Similarity	0.6461	NPC285731
Remote Similarity	0.6452	NPC247987
Remote Similarity	0.6452	NPC132631
Remote Similarity	0.6452	NPC103687
Remote Similarity	0.6448	NPC476464
Remote Similarity	0.6442	NPC162689
Remote Similarity	0.6442	NPC54102
Remote Similarity	0.6441	NPC42483
Remote Similarity	0.6432	NPC314058
Remote Similarity	0.6432	NPC316018
Remote Similarity	0.6432	NPC149014
Remote Similarity	0.6429	NPC469763
Remote Similarity	0.6429	NPC469786
Remote Similarity	0.6429	NPC469760
Remote Similarity	0.6429	NPC169625
Remote Similarity	0.6429	NPC469765
Remote Similarity	0.6429	NPC200214
Remote Similarity	0.6429	NPC73952
Remote Similarity	0.6429	NPC25008
Remote Similarity	0.6429	NPC202957
Remote Similarity	0.6429	NPC259644
Remote Similarity	0.6425	NPC73994
Remote Similarity	0.6422	NPC107160
Remote Similarity	0.642	NPC230002
Remote Similarity	0.642	NPC148140
Remote Similarity	0.6417	NPC17751
Remote Similarity	0.6417	NPC280864
Remote Similarity	0.641	NPC467063
Remote Similarity	0.641	NPC284678
Remote Similarity	0.6406	NPC68354

Drug Structure

NPD2406 OpenBabel08211702172D 24 27 0 0 0 0 0 0 0 0999 V2000 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 3.0827 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 -2.5981 1.5000 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 0.2079 2.9781 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 3.4641 0.0000 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 2.5981 0.5000 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 -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 0.8660 1.5000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 F 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 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 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 15 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011782
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2689
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.14
ALogP	1.2864
MLogP	2.56
XLogP	3.723
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	23.78
RO5 Violation	0