NPASS drugs

Drug Information

Drug ID:	NPD4710
Drug Name:
Molecular Formula:	C21H29N5O3
Canonical SMILES:	CCC(OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)Oc1ccccc1c1n[nH]nn1)C
Standard InCHI:	InChI=1S/C21H29N5O3/c1-3-13(2)28-21(27)18-11-15-10-16(9-8-14(15)12-22-18)29-19-7-5-4-6-17(19)20-23-25-26-24-20/h4-7,13-16,18,22H,3,8-12H2,1-2H3,(H,23,24,25,26)/t13?,14-,15+,16-,18-/m0/s1
Standard InCHIKey:	GUJDAZQDHPVNBE-VCGNEYLSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4710

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	264
0.1-0.2	1293
0.2-0.3	6185
0.3-0.4	6694
0.4-0.5	11523
0.5-0.6	4495
0.6-0.7	436
0.7-0.8	0
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
Remote Similarity	0.6861	NPC152768
Remote Similarity	0.6861	NPC148183
Remote Similarity	0.6814	NPC472099
Remote Similarity	0.68	NPC473041
Remote Similarity	0.673	NPC474059
Remote Similarity	0.6726	NPC96321
Remote Similarity	0.6696	NPC21638
Remote Similarity	0.6652	NPC472098
Remote Similarity	0.6637	NPC471304
Remote Similarity	0.6619	NPC473007
Remote Similarity	0.6608	NPC305984
Remote Similarity	0.6573	NPC283207
Remote Similarity	0.6531	NPC133609
Remote Similarity	0.6528	NPC230313
Remote Similarity	0.6525	NPC475720
Remote Similarity	0.6525	NPC474192
Remote Similarity	0.6507	NPC70092
Remote Similarity	0.6504	NPC264176
Remote Similarity	0.6498	NPC473105
Remote Similarity	0.6495	NPC473008
Remote Similarity	0.6486	NPC473422
Remote Similarity	0.6485	NPC184680
Remote Similarity	0.6479	NPC469830
Remote Similarity	0.6468	NPC133817
Remote Similarity	0.6468	NPC476443
Remote Similarity	0.6465	NPC28510
Remote Similarity	0.6458	NPC470785
Remote Similarity	0.6457	NPC246140
Remote Similarity	0.6457	NPC195787
Remote Similarity	0.6455	NPC329747
Remote Similarity	0.6446	NPC478081
Remote Similarity	0.6446	NPC473540
Remote Similarity	0.6441	NPC473460
Remote Similarity	0.6437	NPC189079
Remote Similarity	0.6435	NPC303658
Remote Similarity	0.6422	NPC280799
Remote Similarity	0.6422	NPC254700
Remote Similarity	0.6414	NPC260434
Remote Similarity	0.6414	NPC474688
Remote Similarity	0.6413	NPC470930
Remote Similarity	0.6406	NPC475190
Remote Similarity	0.6405	NPC477066
Remote Similarity	0.6398	NPC311906
Remote Similarity	0.6393	NPC81939
Remote Similarity	0.639	NPC470784
Remote Similarity	0.6385	NPC315542
Remote Similarity	0.6383	NPC319232
Remote Similarity	0.6383	NPC24370
Remote Similarity	0.6379	NPC478082
Remote Similarity	0.6379	NPC477067
Remote Similarity	0.6376	NPC243626
Remote Similarity	0.6368	NPC476098
Remote Similarity	0.6367	NPC475666
Remote Similarity	0.6364	NPC475816
Remote Similarity	0.6364	NPC72211
Remote Similarity	0.636	NPC329631
Remote Similarity	0.636	NPC180504
Remote Similarity	0.6356	NPC187145
Remote Similarity	0.6352	NPC198503
Remote Similarity	0.6351	NPC267423
Remote Similarity	0.6348	NPC74969
Remote Similarity	0.6348	NPC330009
Remote Similarity	0.6332	NPC469592
Remote Similarity	0.6332	NPC471080
Remote Similarity	0.6329	NPC471762
Remote Similarity	0.6327	NPC475910
Remote Similarity	0.6326	NPC21425
Remote Similarity	0.6325	NPC478008
Remote Similarity	0.6323	NPC473005
Remote Similarity	0.6322	NPC131486
Remote Similarity	0.6313	NPC22476
Remote Similarity	0.631	NPC284685
Remote Similarity	0.6308	NPC299806
Remote Similarity	0.6304	NPC314817
Remote Similarity	0.6304	NPC66191
Remote Similarity	0.6304	NPC316297
Remote Similarity	0.63	NPC477160
Remote Similarity	0.6295	NPC162484
Remote Similarity	0.6292	NPC323752
Remote Similarity	0.6291	NPC267408
Remote Similarity	0.6291	NPC469831
Remote Similarity	0.629	NPC100863
Remote Similarity	0.6287	NPC124920
Remote Similarity	0.6287	NPC118559
Remote Similarity	0.6287	NPC34580
Remote Similarity	0.6287	NPC304307
Remote Similarity	0.6287	NPC478078
Remote Similarity	0.6283	NPC478075
Remote Similarity	0.6283	NPC4687
Remote Similarity	0.6282	NPC60621
Remote Similarity	0.6277	NPC469928
Remote Similarity	0.6276	NPC476999
Remote Similarity	0.6275	NPC17437
Remote Similarity	0.6273	NPC70259
Remote Similarity	0.6271	NPC231924
Remote Similarity	0.6269	NPC231163
Remote Similarity	0.6269	NPC318591
Remote Similarity	0.6262	NPC469829
Remote Similarity	0.6261	NPC100547
Remote Similarity	0.6261	NPC194740
Remote Similarity	0.6256	NPC204546
Remote Similarity	0.6255	NPC144452
Remote Similarity	0.625	NPC94862
Remote Similarity	0.625	NPC169402
Remote Similarity	0.6239	NPC476106
Remote Similarity	0.6239	NPC478007
Remote Similarity	0.6239	NPC476069
Remote Similarity	0.6234	NPC95240
Remote Similarity	0.6234	NPC116238
Remote Similarity	0.6234	NPC322135
Remote Similarity	0.6234	NPC223409
Remote Similarity	0.6233	NPC235194
Remote Similarity	0.6233	NPC329793
Remote Similarity	0.623	NPC478083
Remote Similarity	0.6227	NPC43787
Remote Similarity	0.6227	NPC469816
Remote Similarity	0.6227	NPC205934
Remote Similarity	0.6227	NPC469815
Remote Similarity	0.6224	NPC323198
Remote Similarity	0.6223	NPC469594
Remote Similarity	0.6223	NPC77777
Remote Similarity	0.6218	NPC261251
Remote Similarity	0.6218	NPC157931
Remote Similarity	0.6216	NPC73020
Remote Similarity	0.6216	NPC70290
Remote Similarity	0.6216	NPC14622
Remote Similarity	0.6216	NPC215098
Remote Similarity	0.6216	NPC124302
Remote Similarity	0.6216	NPC46744
Remote Similarity	0.6216	NPC306376
Remote Similarity	0.6214	NPC477587
Remote Similarity	0.6214	NPC477589
Remote Similarity	0.6211	NPC321428
Remote Similarity	0.621	NPC473004
Remote Similarity	0.621	NPC204970
Remote Similarity	0.6208	NPC14288
Remote Similarity	0.6207	NPC56635
Remote Similarity	0.6207	NPC471303
Remote Similarity	0.6205	NPC476044
Remote Similarity	0.6204	NPC475844
Remote Similarity	0.6204	NPC148889
Remote Similarity	0.6203	NPC125597
Remote Similarity	0.6201	NPC476651
Remote Similarity	0.6199	NPC473053
Remote Similarity	0.6195	NPC285558
Remote Similarity	0.6195	NPC79328
Remote Similarity	0.6193	NPC61332
Remote Similarity	0.6193	NPC240130
Remote Similarity	0.6192	NPC66777
Remote Similarity	0.619	NPC478080
Remote Similarity	0.619	NPC39500
Remote Similarity	0.619	NPC476287
Remote Similarity	0.619	NPC478074
Remote Similarity	0.619	NPC137627
Remote Similarity	0.6189	NPC101350
Remote Similarity	0.6187	NPC88923
Remote Similarity	0.6187	NPC100734
Remote Similarity	0.6187	NPC315634
Remote Similarity	0.6186	NPC84478
Remote Similarity	0.6186	NPC320394
Remote Similarity	0.6183	NPC321592
Remote Similarity	0.6183	NPC54803
Remote Similarity	0.6182	NPC314083
Remote Similarity	0.618	NPC195636
Remote Similarity	0.6179	NPC469722
Remote Similarity	0.6178	NPC475112
Remote Similarity	0.6178	NPC2173
Remote Similarity	0.6178	NPC202771
Remote Similarity	0.6178	NPC475085
Remote Similarity	0.6178	NPC119818
Remote Similarity	0.6178	NPC328700
Remote Similarity	0.6178	NPC291535
Remote Similarity	0.6176	NPC214142
Remote Similarity	0.6174	NPC87413
Remote Similarity	0.6172	NPC474858
Remote Similarity	0.6172	NPC86144
Remote Similarity	0.6172	NPC304659
Remote Similarity	0.6167	NPC477161
Remote Similarity	0.6167	NPC472111
Remote Similarity	0.6167	NPC223242
Remote Similarity	0.6167	NPC300156
Remote Similarity	0.6165	NPC7393
Remote Similarity	0.6163	NPC477586
Remote Similarity	0.6163	NPC477585
Remote Similarity	0.6163	NPC477590
Remote Similarity	0.6163	NPC315467
Remote Similarity	0.6163	NPC477588
Remote Similarity	0.6161	NPC164608
Remote Similarity	0.6161	NPC226652
Remote Similarity	0.6161	NPC214428
Remote Similarity	0.6161	NPC474708
Remote Similarity	0.6161	NPC11017
Remote Similarity	0.6161	NPC67904
Remote Similarity	0.6161	NPC314100
Remote Similarity	0.6161	NPC120671
Remote Similarity	0.6161	NPC72788
Remote Similarity	0.616	NPC195788
Remote Similarity	0.616	NPC122436
Remote Similarity	0.616	NPC51854
Remote Similarity	0.616	NPC237901

Drug Structure

NPD4710 OpenBabel08211705272D 31 34 0 0 1 0 0 0 0 0999 V2000 -5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -0.8364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.9128 2.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9128 1.1636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1808 1.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 1.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 2.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 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 -9.3769 1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 2.6636 0.0000 H 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 3 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 28 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 10 1 6 0 0 0 16 29 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57340715
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.23
ALogP	-1.6511
MLogP	2.89
XLogP	4.479
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	102.02
RO5 Violation	0