NPASS drugs

Drug Information

Drug ID:	NPD3521
Drug Name:	At-9283
Molecular Formula:	C19H23N7O2
Canonical SMILES:	OC(=NC1CC1)Nc1c[nH]nc1c1nc2c([nH]1)ccc(c2)CN1CCOCC1
Standard InCHI:	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
Standard InCHIKey:	LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3521

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	609
0.1-0.2	11246
0.2-0.3	13534
0.3-0.4	2357
0.4-0.5	1598
0.5-0.6	1301
0.6-0.7	244
0.7-0.8	1
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	0.7192	NPC317054
Remote Similarity	0.6974	NPC114209
Remote Similarity	0.6965	NPC470203
Remote Similarity	0.695	NPC300238
Remote Similarity	0.6942	NPC471579
Remote Similarity	0.6915	NPC470204
Remote Similarity	0.6884	NPC120070
Remote Similarity	0.683	NPC116555
Remote Similarity	0.6812	NPC267811
Remote Similarity	0.6807	NPC158055
Remote Similarity	0.6787	NPC469308
Remote Similarity	0.6768	NPC282531
Remote Similarity	0.6766	NPC107160
Remote Similarity	0.674	NPC54981
Remote Similarity	0.6711	NPC471603
Remote Similarity	0.6709	NPC130570
Remote Similarity	0.6709	NPC69843
Remote Similarity	0.6684	NPC42483
Remote Similarity	0.6683	NPC317105
Remote Similarity	0.6681	NPC282247
Remote Similarity	0.6681	NPC250178
Remote Similarity	0.6667	NPC122141
Remote Similarity	0.6618	NPC49217
Remote Similarity	0.6608	NPC71238
Remote Similarity	0.6573	NPC16659
Remote Similarity	0.6571	NPC171393
Remote Similarity	0.6571	NPC295452
Remote Similarity	0.6561	NPC150447
Remote Similarity	0.6546	NPC216159
Remote Similarity	0.6542	NPC160666
Remote Similarity	0.6542	NPC307191
Remote Similarity	0.6535	NPC469975
Remote Similarity	0.6533	NPC204141
Remote Similarity	0.6526	NPC265710
Remote Similarity	0.6488	NPC180504
Remote Similarity	0.6479	NPC240088
Remote Similarity	0.6479	NPC473380
Remote Similarity	0.6473	NPC225018
Remote Similarity	0.6473	NPC470323
Remote Similarity	0.6473	NPC253687
Remote Similarity	0.6468	NPC469811
Remote Similarity	0.6466	NPC54744
Remote Similarity	0.6456	NPC135141
Remote Similarity	0.6456	NPC92796
Remote Similarity	0.6452	NPC15102
Remote Similarity	0.6446	NPC267078
Remote Similarity	0.6446	NPC935
Remote Similarity	0.6436	NPC321911
Remote Similarity	0.6432	NPC103388
Remote Similarity	0.6432	NPC280852
Remote Similarity	0.6429	NPC265576
Remote Similarity	0.6422	NPC325903
Remote Similarity	0.642	NPC474357
Remote Similarity	0.6418	NPC63545
Remote Similarity	0.641	NPC472027
Remote Similarity	0.6406	NPC108011
Remote Similarity	0.6402	NPC68354
Remote Similarity	0.6402	NPC59269
Remote Similarity	0.639	NPC476297
Remote Similarity	0.639	NPC476219
Remote Similarity	0.6386	NPC179787
Remote Similarity	0.6386	NPC201380
Remote Similarity	0.6383	NPC238945
Remote Similarity	0.6359	NPC48938
Remote Similarity	0.6348	NPC473362
Remote Similarity	0.6348	NPC166492
Remote Similarity	0.6345	NPC471506
Remote Similarity	0.634	NPC251936
Remote Similarity	0.6337	NPC21461
Remote Similarity	0.6332	NPC473376
Remote Similarity	0.633	NPC284678
Remote Similarity	0.6322	NPC156003
Remote Similarity	0.632	NPC314957
Remote Similarity	0.6313	NPC233936
Remote Similarity	0.6309	NPC320968
Remote Similarity	0.6308	NPC275305
Remote Similarity	0.6308	NPC37423
Remote Similarity	0.6305	NPC39092
Remote Similarity	0.6304	NPC475288
Remote Similarity	0.63	NPC197068
Remote Similarity	0.6273	NPC474707
Remote Similarity	0.6271	NPC147983
Remote Similarity	0.6271	NPC177996
Remote Similarity	0.6271	NPC470731
Remote Similarity	0.6271	NPC470732
Remote Similarity	0.6256	NPC143872
Remote Similarity	0.6256	NPC288838
Remote Similarity	0.6255	NPC473757
Remote Similarity	0.625	NPC469762
Remote Similarity	0.625	NPC115611
Remote Similarity	0.625	NPC236711
Remote Similarity	0.6244	NPC53947
Remote Similarity	0.6244	NPC17059
Remote Similarity	0.6244	NPC204565
Remote Similarity	0.6244	NPC194411
Remote Similarity	0.6244	NPC317030
Remote Similarity	0.6229	NPC250835
Remote Similarity	0.6224	NPC64216
Remote Similarity	0.6223	NPC478158
Remote Similarity	0.6221	NPC176199
Remote Similarity	0.6221	NPC215795
Remote Similarity	0.622	NPC56765
Remote Similarity	0.6216	NPC65215
Remote Similarity	0.6216	NPC213629
Remote Similarity	0.6216	NPC173028
Remote Similarity	0.6216	NPC472289
Remote Similarity	0.6214	NPC476492
Remote Similarity	0.6209	NPC311276
Remote Similarity	0.6207	NPC314372
Remote Similarity	0.6205	NPC304187
Remote Similarity	0.6205	NPC477166
Remote Similarity	0.6205	NPC477167
Remote Similarity	0.6205	NPC473342
Remote Similarity	0.6204	NPC474958
Remote Similarity	0.6202	NPC469785
Remote Similarity	0.6199	NPC94752
Remote Similarity	0.6197	NPC63751
Remote Similarity	0.6193	NPC40530
Remote Similarity	0.6193	NPC314281
Remote Similarity	0.6188	NPC190296
Remote Similarity	0.6185	NPC30540
Remote Similarity	0.6181	NPC125746
Remote Similarity	0.6174	NPC193761
Remote Similarity	0.6169	NPC284635
Remote Similarity	0.6167	NPC229332
Remote Similarity	0.6165	NPC105818
Remote Similarity	0.6165	NPC24678
Remote Similarity	0.6154	NPC99939
Remote Similarity	0.6154	NPC308931
Remote Similarity	0.6154	NPC477815
Remote Similarity	0.6154	NPC476341
Remote Similarity	0.6151	NPC473310
Remote Similarity	0.615	NPC54988
Remote Similarity	0.615	NPC474561
Remote Similarity	0.615	NPC49954
Remote Similarity	0.615	NPC160105
Remote Similarity	0.6148	NPC475258
Remote Similarity	0.6148	NPC187145
Remote Similarity	0.6147	NPC11126
Remote Similarity	0.6143	NPC321708
Remote Similarity	0.6143	NPC221786
Remote Similarity	0.6143	NPC475990
Remote Similarity	0.6143	NPC474880
Remote Similarity	0.614	NPC473640
Remote Similarity	0.614	NPC82331
Remote Similarity	0.6139	NPC63109
Remote Similarity	0.6135	NPC470233
Remote Similarity	0.6134	NPC471192
Remote Similarity	0.6132	NPC247987
Remote Similarity	0.6132	NPC90723
Remote Similarity	0.6132	NPC313884
Remote Similarity	0.6132	NPC98371
Remote Similarity	0.6127	NPC159856
Remote Similarity	0.6116	NPC95783
Remote Similarity	0.6116	NPC231536
Remote Similarity	0.6115	NPC74619
Remote Similarity	0.6114	NPC229173
Remote Similarity	0.6114	NPC279918
Remote Similarity	0.6114	NPC100321
Remote Similarity	0.6114	NPC215584
Remote Similarity	0.6114	NPC44773
Remote Similarity	0.6109	NPC228835
Remote Similarity	0.6106	NPC188821
Remote Similarity	0.6106	NPC73952
Remote Similarity	0.6106	NPC259644
Remote Similarity	0.6106	NPC469786
Remote Similarity	0.6106	NPC469763
Remote Similarity	0.6106	NPC474180
Remote Similarity	0.6106	NPC469760
Remote Similarity	0.6106	NPC474177
Remote Similarity	0.6106	NPC469765
Remote Similarity	0.6106	NPC25008
Remote Similarity	0.6102	NPC72956
Remote Similarity	0.6099	NPC313514
Remote Similarity	0.6095	NPC216643
Remote Similarity	0.6092	NPC478157
Remote Similarity	0.6089	NPC210123
Remote Similarity	0.6087	NPC106771
Remote Similarity	0.6087	NPC23420
Remote Similarity	0.6087	NPC303820
Remote Similarity	0.6087	NPC205254
Remote Similarity	0.6085	NPC282231
Remote Similarity	0.6079	NPC133366
Remote Similarity	0.6077	NPC70922
Remote Similarity	0.6077	NPC211572
Remote Similarity	0.6077	NPC80597
Remote Similarity	0.6077	NPC212376
Remote Similarity	0.6077	NPC75540
Remote Similarity	0.6076	NPC6865
Remote Similarity	0.6076	NPC153980
Remote Similarity	0.607	NPC474389
Remote Similarity	0.6068	NPC470111
Remote Similarity	0.6068	NPC54420
Remote Similarity	0.6066	NPC318065
Remote Similarity	0.6066	NPC474196
Remote Similarity	0.6066	NPC206819
Remote Similarity	0.6065	NPC470498
Remote Similarity	0.6063	NPC102755
Remote Similarity	0.6061	NPC94211
Remote Similarity	0.6061	NPC475935

Drug Structure

NPD3521 OpenBabel08211703112D 32 36 0 0 0 0 0 0 0 0999 V2000 4.8587 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 4.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 3.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 3.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 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 6.5907 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 4.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 3 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	381.19
ALogP	-1.7367
MLogP	2.56
XLogP	1.604
HDA	9
HBD	4
Rotatable Bonds	7
TPSA	114.45
RO5 Violation	0