NPASS drugs

Drug Information

Drug ID:	NPD4352
Drug Name:	Ly-2584702
Molecular Formula:	C21H19F4N7
Canonical SMILES:	Cn1cc(nc1C1CCN(CC1)c1ncnc2c1c[nH]n2)c1ccc(c(c1)C(F)(F)F)F
Standard InCHI:	InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)
Standard InCHIKey:	FYXRSVDHGLUMHB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4352

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	1053
0.1-0.2	11692
0.2-0.3	13273
0.3-0.4	2150
0.4-0.5	1524
0.5-0.6	1002
0.6-0.7	187
0.7-0.8	9
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	0.7917	NPC471579
Intermediate Similarity	0.7732	NPC317054
Intermediate Similarity	0.7429	NPC469308
Intermediate Similarity	0.7194	NPC317105
Intermediate Similarity	0.7164	NPC280852
Intermediate Similarity	0.7143	NPC470203
Intermediate Similarity	0.7092	NPC470204
Intermediate Similarity	0.7062	NPC476219
Intermediate Similarity	0.7047	NPC470233
Remote Similarity	0.6937	NPC471603
Remote Similarity	0.6919	NPC122141
Remote Similarity	0.6909	NPC116555
Remote Similarity	0.6889	NPC267811
Remote Similarity	0.6837	NPC325903
Remote Similarity	0.6802	NPC476297
Remote Similarity	0.6792	NPC231536
Remote Similarity	0.6769	NPC321911
Remote Similarity	0.6735	NPC40070
Remote Similarity	0.6735	NPC53947
Remote Similarity	0.6718	NPC201380
Remote Similarity	0.6718	NPC469811
Remote Similarity	0.6718	NPC179787
Remote Similarity	0.6718	NPC114209
Remote Similarity	0.6716	NPC225018
Remote Similarity	0.671	NPC130570
Remote Similarity	0.6699	NPC307191
Remote Similarity	0.6667	NPC63545
Remote Similarity	0.6651	NPC16659
Remote Similarity	0.665	NPC216643
Remote Similarity	0.6633	NPC120070
Remote Similarity	0.6617	NPC300238
Remote Similarity	0.6603	NPC265710
Remote Similarity	0.6584	NPC229173
Remote Similarity	0.6582	NPC288838
Remote Similarity	0.6548	NPC470111
Remote Similarity	0.654	NPC470323
Remote Similarity	0.6535	NPC474880
Remote Similarity	0.6535	NPC221786
Remote Similarity	0.6535	NPC475990
Remote Similarity	0.6513	NPC267078
Remote Similarity	0.6513	NPC935
Remote Similarity	0.6507	NPC474958
Remote Similarity	0.6485	NPC236711
Remote Similarity	0.6485	NPC474357
Remote Similarity	0.6479	NPC108011
Remote Similarity	0.6476	NPC240088
Remote Similarity	0.6476	NPC473380
Remote Similarity	0.6471	NPC253687
Remote Similarity	0.6453	NPC56765
Remote Similarity	0.6447	NPC204141
Remote Similarity	0.6442	NPC82331
Remote Similarity	0.6439	NPC478184
Remote Similarity	0.6439	NPC478182
Remote Similarity	0.6435	NPC472289
Remote Similarity	0.6434	NPC39092
Remote Similarity	0.6422	NPC44773
Remote Similarity	0.6422	NPC215584
Remote Similarity	0.6414	NPC143872
Remote Similarity	0.6414	NPC107160
Remote Similarity	0.641	NPC115611
Remote Similarity	0.641	NPC476521
Remote Similarity	0.641	NPC284635
Remote Similarity	0.6394	NPC474897
Remote Similarity	0.6392	NPC476528
Remote Similarity	0.6392	NPC476433
Remote Similarity	0.6391	NPC282247
Remote Similarity	0.639	NPC478185
Remote Similarity	0.6377	NPC49217
Remote Similarity	0.6373	NPC92796
Remote Similarity	0.6373	NPC135141
Remote Similarity	0.6364	NPC86288
Remote Similarity	0.636	NPC69843
Remote Similarity	0.6359	NPC90723
Remote Similarity	0.6359	NPC110126
Remote Similarity	0.6359	NPC474986
Remote Similarity	0.6359	NPC73767
Remote Similarity	0.6359	NPC476013
Remote Similarity	0.6359	NPC476522
Remote Similarity	0.6351	NPC265576
Remote Similarity	0.635	NPC282531
Remote Similarity	0.6333	NPC477611
Remote Similarity	0.6327	NPC469768
Remote Similarity	0.6327	NPC469779
Remote Similarity	0.6327	NPC469761
Remote Similarity	0.6327	NPC469784
Remote Similarity	0.6327	NPC469780
Remote Similarity	0.6327	NPC469767
Remote Similarity	0.6327	NPC469783
Remote Similarity	0.6321	NPC296437
Remote Similarity	0.6304	NPC54981
Remote Similarity	0.6303	NPC297034
Remote Similarity	0.63	NPC21605
Remote Similarity	0.6298	NPC56233
Remote Similarity	0.6294	NPC469766
Remote Similarity	0.6293	NPC206819
Remote Similarity	0.6293	NPC477591
Remote Similarity	0.6293	NPC318065
Remote Similarity	0.6293	NPC293487
Remote Similarity	0.6289	NPC216159
Remote Similarity	0.6289	NPC470266
Remote Similarity	0.6286	NPC201634
Remote Similarity	0.6276	NPC88097
Remote Similarity	0.6276	NPC476520
Remote Similarity	0.6272	NPC166492
Remote Similarity	0.6272	NPC473362
Remote Similarity	0.6263	NPC476408
Remote Similarity	0.6263	NPC20144
Remote Similarity	0.6256	NPC314102
Remote Similarity	0.6256	NPC251722
Remote Similarity	0.6256	NPC84911
Remote Similarity	0.6256	NPC105127
Remote Similarity	0.625	NPC274229
Remote Similarity	0.625	NPC195507
Remote Similarity	0.625	NPC2165
Remote Similarity	0.6244	NPC326422
Remote Similarity	0.6244	NPC286427
Remote Similarity	0.6238	NPC97343
Remote Similarity	0.6221	NPC99939
Remote Similarity	0.6221	NPC15102
Remote Similarity	0.6221	NPC308931
Remote Similarity	0.622	NPC478183
Remote Similarity	0.6214	NPC180504
Remote Similarity	0.6214	NPC41257
Remote Similarity	0.6211	NPC317701
Remote Similarity	0.6207	NPC469975
Remote Similarity	0.6205	NPC261195
Remote Similarity	0.6205	NPC96102
Remote Similarity	0.6205	NPC29886
Remote Similarity	0.6186	NPC314919
Remote Similarity	0.6176	NPC138842
Remote Similarity	0.6174	NPC71238
Remote Similarity	0.6173	NPC150259
Remote Similarity	0.6168	NPC59269
Remote Similarity	0.6162	NPC59084
Remote Similarity	0.6161	NPC91895
Remote Similarity	0.6157	NPC475288
Remote Similarity	0.6154	NPC198988
Remote Similarity	0.6131	NPC63157
Remote Similarity	0.6131	NPC473868
Remote Similarity	0.6128	NPC472027
Remote Similarity	0.6126	NPC316359
Remote Similarity	0.6126	NPC316018
Remote Similarity	0.6126	NPC315617
Remote Similarity	0.6126	NPC314058
Remote Similarity	0.6122	NPC325252
Remote Similarity	0.6122	NPC158055
Remote Similarity	0.6119	NPC314372
Remote Similarity	0.6118	NPC250178
Remote Similarity	0.6114	NPC69914
Remote Similarity	0.6111	NPC473757
Remote Similarity	0.6104	NPC295452
Remote Similarity	0.6104	NPC171393
Remote Similarity	0.6102	NPC304926
Remote Similarity	0.6102	NPC476041
Remote Similarity	0.61	NPC190296
Remote Similarity	0.6099	NPC474180
Remote Similarity	0.6099	NPC188821
Remote Similarity	0.6091	NPC125746
Remote Similarity	0.6085	NPC250835
Remote Similarity	0.6085	NPC194411
Remote Similarity	0.6085	NPC32534
Remote Similarity	0.6082	NPC82295
Remote Similarity	0.6082	NPC101165
Remote Similarity	0.608	NPC279081
Remote Similarity	0.6078	NPC24678
Remote Similarity	0.6078	NPC105818
Remote Similarity	0.607	NPC244700
Remote Similarity	0.6062	NPC476131
Remote Similarity	0.6059	NPC470731
Remote Similarity	0.6049	NPC156003
Remote Similarity	0.6048	NPC247987
Remote Similarity	0.6039	NPC476464
Remote Similarity	0.6033	NPC132631
Remote Similarity	0.6033	NPC103687
Remote Similarity	0.6027	NPC472294
Remote Similarity	0.6019	NPC17751
Remote Similarity	0.6019	NPC200214
Remote Similarity	0.6019	NPC469765
Remote Similarity	0.6019	NPC280864
Remote Similarity	0.6019	NPC73952
Remote Similarity	0.6019	NPC469786
Remote Similarity	0.6019	NPC25008
Remote Similarity	0.6019	NPC259644
Remote Similarity	0.6019	NPC469760
Remote Similarity	0.6019	NPC469763
Remote Similarity	0.601	NPC316910
Remote Similarity	0.6009	NPC191415
Remote Similarity	0.6008	NPC473310
Remote Similarity	0.6008	NPC63109
Remote Similarity	0.6	NPC230002
Remote Similarity	0.6	NPC275305
Remote Similarity	0.6	NPC21461
Remote Similarity	0.6	NPC2949
Remote Similarity	0.6	NPC37423
Remote Similarity	0.6	NPC33421
Remote Similarity	0.6	NPC160666
Remote Similarity	0.5991	NPC12649
Remote Similarity	0.5991	NPC474389
Remote Similarity	0.599	NPC80597
Remote Similarity	0.599	NPC75540

Drug Structure

NPD4352 OpenBabel08211705262D 33 37 0 0 0 0 0 0 0 0999 V2000 -5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1043 -2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0988 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9232 -0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 -2.5333 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 -5.0733 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5165 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9178 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5055 -1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -1.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3245 0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5001 -1.2492 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.1335 0.9567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.2380 -0.0379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.7367 1.1779 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 -0.9241 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 -6.0438 -2.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 28 1 0 0 0 0 10 17 2 0 0 0 0 10 31 1 0 0 0 0 11 26 2 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 19 29 2 0 0 0 0 19 31 1 0 0 0 0 20 27 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000054
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25118925
ChEBI
CAS Number

Drug Properties

Molecular Weight	445.16
ALogP	0.4272
MLogP	2.56
XLogP	4.499
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	75.52
RO5 Violation	0