NPASS drugs

Drug Information

Drug ID:	NPD5806
Drug Name:
Molecular Formula:	C24H18F3N5
Canonical SMILES:	FC(c1nccc(c1)[C@@]1(NC(c2c1cccc2F)N)c1cccc(c1)c1cncnc1)F
Standard InCHI:	InChI=1S/C24H18F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22-23,32H,28H2/t23?,24-/m0/s1
Standard InCHIKey:	QXKYWSDUVAJHNZ-CGAIIQECSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5806

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	961
0.1-0.2	9603
0.2-0.3	14018
0.3-0.4	3170
0.4-0.5	1362
0.5-0.6	1253
0.6-0.7	455
0.7-0.8	68
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	0.7765	NPC470233
Intermediate Similarity	0.7709	NPC317054
Intermediate Similarity	0.7657	NPC470203
Intermediate Similarity	0.76	NPC470204
Intermediate Similarity	0.7574	NPC86288
Intermediate Similarity	0.75	NPC201634
Intermediate Similarity	0.75	NPC215584
Intermediate Similarity	0.75	NPC44773
Intermediate Similarity	0.7474	NPC469308
Intermediate Similarity	0.7471	NPC476219
Intermediate Similarity	0.7416	NPC317105
Intermediate Similarity	0.7414	NPC325903
Intermediate Similarity	0.7401	NPC122141
Intermediate Similarity	0.736	NPC225018
Intermediate Similarity	0.7345	NPC56765
Intermediate Similarity	0.7326	NPC288838
Intermediate Similarity	0.7326	NPC143872
Intermediate Similarity	0.7314	NPC138842
Intermediate Similarity	0.7299	NPC40070
Intermediate Similarity	0.7299	NPC53947
Intermediate Similarity	0.7273	NPC101165
Intermediate Similarity	0.7228	NPC471579
Intermediate Similarity	0.7219	NPC169433
Intermediate Similarity	0.7191	NPC286427
Intermediate Similarity	0.7191	NPC216643
Intermediate Similarity	0.7189	NPC280852
Intermediate Similarity	0.7184	NPC469811
Intermediate Similarity	0.7175	NPC476297
Intermediate Similarity	0.7168	NPC204141
Intermediate Similarity	0.716	NPC314102
Intermediate Similarity	0.716	NPC251722
Intermediate Similarity	0.716	NPC105127
Intermediate Similarity	0.7151	NPC41257
Intermediate Similarity	0.7151	NPC206819
Intermediate Similarity	0.7151	NPC318065
Intermediate Similarity	0.7143	NPC321911
Intermediate Similarity	0.7135	NPC469761
Intermediate Similarity	0.7135	NPC469779
Intermediate Similarity	0.7135	NPC469767
Intermediate Similarity	0.7135	NPC469783
Intermediate Similarity	0.7135	NPC469768
Intermediate Similarity	0.7135	NPC469784
Intermediate Similarity	0.7135	NPC469780
Intermediate Similarity	0.7128	NPC307191
Intermediate Similarity	0.7127	NPC90723
Intermediate Similarity	0.7126	NPC63545
Intermediate Similarity	0.7117	NPC166424
Intermediate Similarity	0.7117	NPC146373
Intermediate Similarity	0.7117	NPC245244
Intermediate Similarity	0.7101	NPC96102
Intermediate Similarity	0.7095	NPC167635
Intermediate Similarity	0.7095	NPC193740
Intermediate Similarity	0.7093	NPC469766
Intermediate Similarity	0.7086	NPC179787
Intermediate Similarity	0.7086	NPC201380
Intermediate Similarity	0.7083	NPC472289
Intermediate Similarity	0.7076	NPC73767
Intermediate Similarity	0.7076	NPC110126
Intermediate Similarity	0.7059	NPC84911
Intermediate Similarity	0.7056	NPC92796
Intermediate Similarity	0.7056	NPC135141
Intermediate Similarity	0.7056	NPC300238
Intermediate Similarity	0.7055	NPC27740
Intermediate Similarity	0.7053	NPC108011
Intermediate Similarity	0.7024	NPC471603
Intermediate Similarity	0.7006	NPC282398
Intermediate Similarity	0.7	NPC261195
Intermediate Similarity	0.7	NPC29886
Remote Similarity	0.6995	NPC116555
Remote Similarity	0.6964	NPC471322
Remote Similarity	0.6957	NPC49217
Remote Similarity	0.6936	NPC279081
Remote Similarity	0.6934	NPC130570
Remote Similarity	0.6923	NPC229173
Remote Similarity	0.6905	NPC69914
Remote Similarity	0.6902	NPC2165
Remote Similarity	0.6902	NPC195507
Remote Similarity	0.6898	NPC477611
Remote Similarity	0.6895	NPC16659
Remote Similarity	0.6894	NPC143603
Remote Similarity	0.6894	NPC91958
Remote Similarity	0.6893	NPC470111
Remote Similarity	0.6893	NPC114209
Remote Similarity	0.6893	NPC21605
Remote Similarity	0.689	NPC267811
Remote Similarity	0.6882	NPC194411
Remote Similarity	0.6879	NPC88097
Remote Similarity	0.6875	NPC314372
Remote Similarity	0.6872	NPC231536
Remote Similarity	0.6868	NPC474880
Remote Similarity	0.6868	NPC221786
Remote Similarity	0.6868	NPC475990
Remote Similarity	0.6864	NPC82295
Remote Similarity	0.6862	NPC297034
Remote Similarity	0.686	NPC125746
Remote Similarity	0.686	NPC150259
Remote Similarity	0.6857	NPC190296
Remote Similarity	0.6857	NPC20144
Remote Similarity	0.6851	NPC51054
Remote Similarity	0.6848	NPC476322
Remote Similarity	0.6845	NPC476131
Remote Similarity	0.6842	NPC265710
Remote Similarity	0.6839	NPC230002
Remote Similarity	0.6839	NPC284635
Remote Similarity	0.6824	NPC473930
Remote Similarity	0.6816	NPC33421
Remote Similarity	0.6816	NPC24678
Remote Similarity	0.6816	NPC105818
Remote Similarity	0.6813	NPC236711
Remote Similarity	0.6811	NPC280864
Remote Similarity	0.6811	NPC17751
Remote Similarity	0.6789	NPC237188
Remote Similarity	0.6789	NPC59269
Remote Similarity	0.6788	NPC46358
Remote Similarity	0.6788	NPC467063
Remote Similarity	0.6782	NPC312092
Remote Similarity	0.678	NPC159856
Remote Similarity	0.6772	NPC275305
Remote Similarity	0.6772	NPC37423
Remote Similarity	0.6768	NPC48564
Remote Similarity	0.6768	NPC182570
Remote Similarity	0.6768	NPC265605
Remote Similarity	0.6765	NPC475450
Remote Similarity	0.676	NPC282531
Remote Similarity	0.6758	NPC476464
Remote Similarity	0.6757	NPC478184
Remote Similarity	0.6743	NPC115611
Remote Similarity	0.6743	NPC59084
Remote Similarity	0.674	NPC469760
Remote Similarity	0.674	NPC469765
Remote Similarity	0.674	NPC25008
Remote Similarity	0.674	NPC469786
Remote Similarity	0.674	NPC259644
Remote Similarity	0.674	NPC73952
Remote Similarity	0.674	NPC469763
Remote Similarity	0.6738	NPC63751
Remote Similarity	0.6737	NPC474958
Remote Similarity	0.6716	NPC265576
Remote Similarity	0.6716	NPC34837
Remote Similarity	0.6705	NPC325252
Remote Similarity	0.6705	NPC473868
Remote Similarity	0.6705	NPC63157
Remote Similarity	0.6704	NPC471957
Remote Similarity	0.6703	NPC80597
Remote Similarity	0.6703	NPC211572
Remote Similarity	0.6703	NPC70922
Remote Similarity	0.6703	NPC212376
Remote Similarity	0.6703	NPC75540
Remote Similarity	0.6703	NPC478185
Remote Similarity	0.6703	NPC120070
Remote Similarity	0.6702	NPC473380
Remote Similarity	0.6702	NPC474897
Remote Similarity	0.6702	NPC240088
Remote Similarity	0.6702	NPC68354
Remote Similarity	0.6686	NPC32002
Remote Similarity	0.6686	NPC315348
Remote Similarity	0.6686	NPC473762
Remote Similarity	0.6686	NPC316811
Remote Similarity	0.6684	NPC254762
Remote Similarity	0.6667	NPC82331
Remote Similarity	0.6667	NPC308931
Remote Similarity	0.6667	NPC478182
Remote Similarity	0.6667	NPC247987
Remote Similarity	0.6667	NPC469785
Remote Similarity	0.6667	NPC15102
Remote Similarity	0.6667	NPC176199
Remote Similarity	0.6667	NPC99939
Remote Similarity	0.6667	NPC215795
Remote Similarity	0.6649	NPC201700
Remote Similarity	0.6648	NPC2949
Remote Similarity	0.6648	NPC200214
Remote Similarity	0.6647	NPC473587
Remote Similarity	0.6647	NPC198988
Remote Similarity	0.6631	NPC274229
Remote Similarity	0.663	NPC469897
Remote Similarity	0.663	NPC469762
Remote Similarity	0.6627	NPC329825
Remote Similarity	0.6626	NPC297486
Remote Similarity	0.6626	NPC240136
Remote Similarity	0.6626	NPC471402
Remote Similarity	0.6615	NPC157583
Remote Similarity	0.6608	NPC475428
Remote Similarity	0.6603	NPC147810
Remote Similarity	0.6596	NPC56233
Remote Similarity	0.6595	NPC293487
Remote Similarity	0.6593	NPC216713
Remote Similarity	0.6593	NPC470823
Remote Similarity	0.6588	NPC89490
Remote Similarity	0.6578	NPC194640
Remote Similarity	0.657	NPC256893
Remote Similarity	0.657	NPC179365
Remote Similarity	0.6568	NPC250361
Remote Similarity	0.6566	NPC103119
Remote Similarity	0.6557	NPC141926
Remote Similarity	0.655	NPC329896
Remote Similarity	0.655	NPC475105
Remote Similarity	0.655	NPC475090
Remote Similarity	0.6548	NPC122718
Remote Similarity	0.6548	NPC17273
Remote Similarity	0.6548	NPC135601

Drug Structure

NPD5806 OpenBabel08211708292D 35 39 0 0 1 0 0 0 0 0999 V2000 -0.4478 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 3.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 2.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 1.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 2.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 4.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 4.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 3.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 4.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -0.6524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3966 0.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6989 -1.4199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 4.7907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 4.7907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -1.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 3.8157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 5.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 2.8407 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 -0.2681 -2.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 31 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 2 0 0 0 0 13 29 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 16 1 6 0 0 0 24 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007110
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60210951
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.15
ALogP	-0.2395
MLogP	3.22
XLogP	5.162
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	76.72
RO5 Violation	1