NPASS drugs

Drug Information

Drug ID:	NPD5463
Drug Name:
Molecular Formula:	C23H21N7
Canonical SMILES:	CCc1nc2c(n1c1ccc(cc1)c1ccccc1c1nn[nH]n1)nc(cc2C)C
Standard InCHI:	InChI=1S/C23H21N7/c1-4-20-25-21-14(2)13-15(3)24-23(21)30(20)17-11-9-16(10-12-17)18-7-5-6-8-19(18)22-26-28-29-27-22/h5-13H,4H2,1-3H3,(H,26,27,28,29)
Standard InCHIKey:	ZXLFZNWBWMYLDB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5463

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	978
0.1-0.2	10258
0.2-0.3	13857
0.3-0.4	2836
0.4-0.5	1653
0.5-0.6	1089
0.6-0.7	213
0.7-0.8	6
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	0.7921	NPC317054
Intermediate Similarity	0.75	NPC114209
Intermediate Similarity	0.7386	NPC476219
Intermediate Similarity	0.7288	NPC476297
Intermediate Similarity	0.7136	NPC469308
Intermediate Similarity	0.7072	NPC300238
Remote Similarity	0.6995	NPC470203
Remote Similarity	0.6954	NPC284635
Remote Similarity	0.694	NPC229173
Remote Similarity	0.694	NPC470204
Remote Similarity	0.6931	NPC280852
Remote Similarity	0.6919	NPC216159
Remote Similarity	0.6893	NPC204141
Remote Similarity	0.6878	NPC471579
Remote Similarity	0.6865	NPC317105
Remote Similarity	0.6857	NPC115611
Remote Similarity	0.6854	NPC478186
Remote Similarity	0.6793	NPC475990
Remote Similarity	0.6793	NPC474880
Remote Similarity	0.6793	NPC221786
Remote Similarity	0.6766	NPC122718
Remote Similarity	0.6758	NPC325903
Remote Similarity	0.6757	NPC122141
Remote Similarity	0.6738	NPC2165
Remote Similarity	0.6738	NPC195507
Remote Similarity	0.672	NPC225018
Remote Similarity	0.672	NPC474897
Remote Similarity	0.6686	NPC75999
Remote Similarity	0.6686	NPC314102
Remote Similarity	0.6686	NPC251722
Remote Similarity	0.6685	NPC20144
Remote Similarity	0.6683	NPC116555
Remote Similarity	0.6667	NPC198988
Remote Similarity	0.6648	NPC40070
Remote Similarity	0.6648	NPC33421
Remote Similarity	0.6635	NPC471603
Remote Similarity	0.663	NPC470111
Remote Similarity	0.663	NPC179787
Remote Similarity	0.663	NPC201380
Remote Similarity	0.661	NPC88097
Remote Similarity	0.6606	NPC54102
Remote Similarity	0.6606	NPC162689
Remote Similarity	0.6596	NPC478182
Remote Similarity	0.6593	NPC321911
Remote Similarity	0.659	NPC179365
Remote Similarity	0.659	NPC475450
Remote Similarity	0.6589	NPC267811
Remote Similarity	0.6578	NPC44773
Remote Similarity	0.6578	NPC215584
Remote Similarity	0.6575	NPC63545
Remote Similarity	0.6557	NPC53947
Remote Similarity	0.6552	NPC473930
Remote Similarity	0.655	NPC231536
Remote Similarity	0.6545	NPC81561
Remote Similarity	0.6541	NPC120070
Remote Similarity	0.6538	NPC469811
Remote Similarity	0.6534	NPC325252
Remote Similarity	0.6531	NPC307191
Remote Similarity	0.6527	NPC215519
Remote Similarity	0.6517	NPC104483
Remote Similarity	0.6517	NPC312092
Remote Similarity	0.6515	NPC476341
Remote Similarity	0.6491	NPC250361
Remote Similarity	0.6486	NPC200743
Remote Similarity	0.6485	NPC148140
Remote Similarity	0.6484	NPC288838
Remote Similarity	0.648	NPC16659
Remote Similarity	0.648	NPC2949
Remote Similarity	0.648	NPC59084
Remote Similarity	0.6474	NPC473587
Remote Similarity	0.6471	NPC216643
Remote Similarity	0.6465	NPC108011
Remote Similarity	0.6448	NPC21605
Remote Similarity	0.6444	NPC473868
Remote Similarity	0.6444	NPC63157
Remote Similarity	0.6437	NPC475428
Remote Similarity	0.6436	NPC56765
Remote Similarity	0.6436	NPC477591
Remote Similarity	0.6436	NPC293487
Remote Similarity	0.6432	NPC470233
Remote Similarity	0.6429	NPC265710
Remote Similarity	0.6421	NPC247987
Remote Similarity	0.6421	NPC478184
Remote Similarity	0.6416	NPC473762
Remote Similarity	0.6409	NPC130570
Remote Similarity	0.6409	NPC42483
Remote Similarity	0.6392	NPC208060
Remote Similarity	0.6383	NPC236711
Remote Similarity	0.6372	NPC158055
Remote Similarity	0.6369	NPC169433
Remote Similarity	0.6369	NPC476433
Remote Similarity	0.6369	NPC476528
Remote Similarity	0.6364	NPC477891
Remote Similarity	0.6364	NPC143156
Remote Similarity	0.6359	NPC477134
Remote Similarity	0.6354	NPC478183
Remote Similarity	0.6349	NPC6436
Remote Similarity	0.6343	NPC22079
Remote Similarity	0.6339	NPC470440
Remote Similarity	0.6332	NPC471609
Remote Similarity	0.6313	NPC125746
Remote Similarity	0.6313	NPC150259
Remote Similarity	0.6298	NPC476521
Remote Similarity	0.6295	NPC315822
Remote Similarity	0.6294	NPC240088
Remote Similarity	0.6294	NPC473380
Remote Similarity	0.6292	NPC296437
Remote Similarity	0.6289	NPC91895
Remote Similarity	0.6283	NPC478185
Remote Similarity	0.6269	NPC56233
Remote Similarity	0.6263	NPC92796
Remote Similarity	0.6263	NPC135141
Remote Similarity	0.6263	NPC206819
Remote Similarity	0.6263	NPC318065
Remote Similarity	0.6257	NPC41174
Remote Similarity	0.6257	NPC218268
Remote Similarity	0.6257	NPC469975
Remote Similarity	0.6256	NPC105758
Remote Similarity	0.6256	NPC82331
Remote Similarity	0.6256	NPC476686
Remote Similarity	0.6256	NPC476688
Remote Similarity	0.625	NPC470205
Remote Similarity	0.625	NPC86288
Remote Similarity	0.625	NPC90723
Remote Similarity	0.6243	NPC476522
Remote Similarity	0.6243	NPC476013
Remote Similarity	0.6243	NPC474986
Remote Similarity	0.6243	NPC51054
Remote Similarity	0.6238	NPC135601
Remote Similarity	0.6238	NPC141612
Remote Similarity	0.6238	NPC17273
Remote Similarity	0.6237	NPC278874
Remote Similarity	0.623	NPC476408
Remote Similarity	0.623	NPC255229
Remote Similarity	0.623	NPC81229
Remote Similarity	0.6224	NPC161861
Remote Similarity	0.6219	NPC472294
Remote Similarity	0.6219	NPC21429
Remote Similarity	0.6216	NPC143872
Remote Similarity	0.6211	NPC267078
Remote Similarity	0.6211	NPC935
Remote Similarity	0.6207	NPC39092
Remote Similarity	0.6205	NPC32534
Remote Similarity	0.6205	NPC2497
Remote Similarity	0.62	NPC144114
Remote Similarity	0.6198	NPC194881
Remote Similarity	0.619	NPC476566
Remote Similarity	0.6186	NPC49217
Remote Similarity	0.6184	NPC195314
Remote Similarity	0.6184	NPC474357
Remote Similarity	0.6175	NPC88121
Remote Similarity	0.6168	NPC243850
Remote Similarity	0.6168	NPC317031
Remote Similarity	0.6167	NPC470323
Remote Similarity	0.6167	NPC470266
Remote Similarity	0.6166	NPC21174
Remote Similarity	0.6166	NPC271797
Remote Similarity	0.6165	NPC316018
Remote Similarity	0.6165	NPC314058
Remote Similarity	0.6162	NPC56618
Remote Similarity	0.6162	NPC474958
Remote Similarity	0.6158	NPC184476
Remote Similarity	0.6158	NPC282398
Remote Similarity	0.6154	NPC73767
Remote Similarity	0.6154	NPC476520
Remote Similarity	0.615	NPC124005
Remote Similarity	0.6147	NPC282247
Remote Similarity	0.614	NPC71238
Remote Similarity	0.6135	NPC326422
Remote Similarity	0.6134	NPC274229
Remote Similarity	0.6126	NPC286427
Remote Similarity	0.6126	NPC316910
Remote Similarity	0.6122	NPC97343
Remote Similarity	0.612	NPC469767
Remote Similarity	0.612	NPC469780
Remote Similarity	0.612	NPC469783
Remote Similarity	0.612	NPC469784
Remote Similarity	0.612	NPC469761
Remote Similarity	0.612	NPC469779
Remote Similarity	0.612	NPC469768
Remote Similarity	0.6111	NPC297034
Remote Similarity	0.6108	NPC242556
Remote Similarity	0.6103	NPC317701
Remote Similarity	0.61	NPC12649
Remote Similarity	0.6098	NPC472289
Remote Similarity	0.6094	NPC41257
Remote Similarity	0.6091	NPC126492
Remote Similarity	0.6087	NPC316359
Remote Similarity	0.6087	NPC315617
Remote Similarity	0.6087	NPC469766
Remote Similarity	0.6082	NPC8104
Remote Similarity	0.6075	NPC469525
Remote Similarity	0.607	NPC314919
Remote Similarity	0.607	NPC88110
Remote Similarity	0.6068	NPC324091
Remote Similarity	0.6066	NPC110126
Remote Similarity	0.6061	NPC477611
Remote Similarity	0.6055	NPC54981
Remote Similarity	0.6053	NPC138842
Remote Similarity	0.6053	NPC69843

Drug Structure

NPD5463 OpenBabel08211708292D 31 35 0 0 0 0 0 0 0 0999 V2000 -3.3994 -1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 1.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 2.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 -0.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -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 -3.8301 1.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011714
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123856
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.19
ALogP	0.4376
MLogP	3.22
XLogP	7.417
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	84.65
RO5 Violation	1