NPASS drugs

Drug Information

Drug ID:	NPD6828
Drug Name:	Aee-788
Molecular Formula:	C27H32N6
Canonical SMILES:	CCN1CCN(CC1)Cc1ccc(cc1)c1[nH]c2c(c1)c(=N[C@@H](c1ccccc1)C)nc[nH]2
Standard InCHI:	InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
Standard InCHIKey:	OONFNUWBHFSNBT-HXUWFJFHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6828

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	771
0.1-0.2	8665
0.2-0.3	14643
0.3-0.4	3118
0.4-0.5	1672
0.5-0.6	1231
0.6-0.7	631
0.7-0.8	150
0.8-0.85	9
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	0.8471	NPC204141
Intermediate Similarity	0.8293	NPC475990
Intermediate Similarity	0.8084	NPC470203
Intermediate Similarity	0.8072	NPC474880
Intermediate Similarity	0.8072	NPC221786
Intermediate Similarity	0.8025	NPC125746
Intermediate Similarity	0.8024	NPC470204
Intermediate Similarity	0.8024	NPC122141
Intermediate Similarity	0.8	NPC476219
Intermediate Similarity	0.7962	NPC325252
Intermediate Similarity	0.7925	NPC88097
Intermediate Similarity	0.7917	NPC229173
Intermediate Similarity	0.7914	NPC114209
Intermediate Similarity	0.7898	NPC198988
Intermediate Similarity	0.7892	NPC476297
Intermediate Similarity	0.7853	NPC143872
Intermediate Similarity	0.7826	NPC63157
Intermediate Similarity	0.7826	NPC473868
Intermediate Similarity	0.7824	NPC247987
Intermediate Similarity	0.7764	NPC59084
Intermediate Similarity	0.7764	NPC115611
Intermediate Similarity	0.7714	NPC317054
Intermediate Similarity	0.7711	NPC33421
Intermediate Similarity	0.7697	NPC21605
Intermediate Similarity	0.7654	NPC2949
Intermediate Similarity	0.7647	NPC318065
Intermediate Similarity	0.7647	NPC206819
Intermediate Similarity	0.7647	NPC56765
Intermediate Similarity	0.7644	NPC474897
Intermediate Similarity	0.7643	NPC22079
Intermediate Similarity	0.7625	NPC218268
Intermediate Similarity	0.7619	NPC325903
Intermediate Similarity	0.7611	NPC21429
Intermediate Similarity	0.7561	NPC20144
Intermediate Similarity	0.756	NPC470233
Intermediate Similarity	0.7558	NPC225018
Intermediate Similarity	0.7546	NPC469779
Intermediate Similarity	0.7546	NPC469784
Intermediate Similarity	0.7546	NPC469783
Intermediate Similarity	0.7546	NPC469761
Intermediate Similarity	0.7546	NPC284635
Intermediate Similarity	0.7546	NPC469780
Intermediate Similarity	0.7546	NPC469767
Intermediate Similarity	0.7546	NPC469768
Intermediate Similarity	0.7545	NPC321911
Intermediate Similarity	0.75	NPC307191
Intermediate Similarity	0.75	NPC469766
Intermediate Similarity	0.7485	NPC110126
Intermediate Similarity	0.7485	NPC469811
Intermediate Similarity	0.7485	NPC179787
Intermediate Similarity	0.7485	NPC73767
Intermediate Similarity	0.7485	NPC201380
Intermediate Similarity	0.7484	NPC475450
Intermediate Similarity	0.7474	NPC469308
Intermediate Similarity	0.7472	NPC280852
Intermediate Similarity	0.7471	NPC195507
Intermediate Similarity	0.7471	NPC2165
Intermediate Similarity	0.747	NPC470440
Intermediate Similarity	0.7444	NPC16659
Intermediate Similarity	0.7442	NPC300238
Intermediate Similarity	0.7432	NPC17273
Intermediate Similarity	0.7432	NPC141612
Intermediate Similarity	0.7432	NPC135601
Intermediate Similarity	0.7425	NPC63545
Intermediate Similarity	0.7414	NPC317105
Intermediate Similarity	0.7412	NPC232798
Intermediate Similarity	0.7399	NPC44773
Intermediate Similarity	0.7399	NPC215584
Intermediate Similarity	0.7396	NPC53947
Intermediate Similarity	0.7389	NPC265710
Intermediate Similarity	0.7389	NPC250361
Intermediate Similarity	0.7362	NPC105127
Intermediate Similarity	0.7362	NPC84911
Intermediate Similarity	0.7358	NPC473587
Intermediate Similarity	0.7341	NPC41257
Intermediate Similarity	0.7333	NPC240088
Intermediate Similarity	0.7333	NPC473380
Intermediate Similarity	0.733	NPC49217
Intermediate Similarity	0.7329	NPC473930
Intermediate Similarity	0.7322	NPC472294
Intermediate Similarity	0.7321	NPC288838
Intermediate Similarity	0.7314	NPC271797
Intermediate Similarity	0.7314	NPC90723
Intermediate Similarity	0.7314	NPC21174
Intermediate Similarity	0.7312	NPC475428
Intermediate Similarity	0.7301	NPC29886
Intermediate Similarity	0.7301	NPC216159
Intermediate Similarity	0.7301	NPC261195
Intermediate Similarity	0.7301	NPC96102
Intermediate Similarity	0.7296	NPC473762
Intermediate Similarity	0.7294	NPC40070
Intermediate Similarity	0.7283	NPC286427
Intermediate Similarity	0.7273	NPC17751
Intermediate Similarity	0.7273	NPC280864
Intermediate Similarity	0.7273	NPC312092
Intermediate Similarity	0.7267	NPC101165
Intermediate Similarity	0.7267	NPC179365
Intermediate Similarity	0.7247	NPC194411
Intermediate Similarity	0.7244	NPC41174
Intermediate Similarity	0.7235	NPC37548
Intermediate Similarity	0.7193	NPC105818
Intermediate Similarity	0.7193	NPC24678
Intermediate Similarity	0.7191	NPC63751
Intermediate Similarity	0.7184	NPC216643
Intermediate Similarity	0.7184	NPC236711
Intermediate Similarity	0.7182	NPC474958
Intermediate Similarity	0.7176	NPC477134
Intermediate Similarity	0.7168	NPC120070
Intermediate Similarity	0.7167	NPC472123
Intermediate Similarity	0.716	NPC314372
Intermediate Similarity	0.716	NPC82295
Intermediate Similarity	0.7152	NPC314102
Intermediate Similarity	0.7152	NPC251722
Intermediate Similarity	0.7143	NPC190296
Intermediate Similarity	0.7135	NPC108011
Intermediate Similarity	0.7127	NPC37423
Intermediate Similarity	0.7127	NPC275305
Intermediate Similarity	0.7126	NPC279081
Intermediate Similarity	0.7111	NPC82331
Intermediate Similarity	0.711	NPC469765
Intermediate Similarity	0.711	NPC469786
Intermediate Similarity	0.711	NPC73952
Intermediate Similarity	0.711	NPC259644
Intermediate Similarity	0.711	NPC25008
Intermediate Similarity	0.711	NPC469760
Intermediate Similarity	0.711	NPC469763
Intermediate Similarity	0.7104	NPC176199
Intermediate Similarity	0.7104	NPC215795
Intermediate Similarity	0.7101	NPC242556
Intermediate Similarity	0.7097	NPC15102
Intermediate Similarity	0.7097	NPC99939
Intermediate Similarity	0.7097	NPC308931
Intermediate Similarity	0.7095	NPC317430
Intermediate Similarity	0.7072	NPC161861
Intermediate Similarity	0.7069	NPC75540
Intermediate Similarity	0.7069	NPC212376
Intermediate Similarity	0.7069	NPC470507
Intermediate Similarity	0.7069	NPC38736
Intermediate Similarity	0.7069	NPC70922
Intermediate Similarity	0.7069	NPC80597
Intermediate Similarity	0.7069	NPC211572
Intermediate Similarity	0.7065	NPC88110
Intermediate Similarity	0.7049	NPC59269
Intermediate Similarity	0.7049	NPC68354
Intermediate Similarity	0.7045	NPC92796
Intermediate Similarity	0.7045	NPC135141
Intermediate Similarity	0.7039	NPC474561
Intermediate Similarity	0.7039	NPC49954
Intermediate Similarity	0.7037	NPC231536
Intermediate Similarity	0.7035	NPC2272
Intermediate Similarity	0.7035	NPC187951
Intermediate Similarity	0.7033	NPC329688
Intermediate Similarity	0.7033	NPC189812
Intermediate Similarity	0.7029	NPC285469
Intermediate Similarity	0.7024	NPC230002
Intermediate Similarity	0.7015	NPC6865
Intermediate Similarity	0.7015	NPC153980
Intermediate Similarity	0.7011	NPC200214
Intermediate Similarity	0.7005	NPC133003
Remote Similarity	0.6994	NPC148592
Remote Similarity	0.6989	NPC470205
Remote Similarity	0.6987	NPC54102
Remote Similarity	0.6987	NPC162689
Remote Similarity	0.6985	NPC116555
Remote Similarity	0.6977	NPC471957
Remote Similarity	0.6968	NPC94752
Remote Similarity	0.6966	NPC282231
Remote Similarity	0.6965	NPC72956
Remote Similarity	0.6964	NPC104483
Remote Similarity	0.6963	NPC304187
Remote Similarity	0.6963	NPC473342
Remote Similarity	0.6963	NPC477166
Remote Similarity	0.6963	NPC477167
Remote Similarity	0.6959	NPC159856
Remote Similarity	0.6944	NPC160105
Remote Similarity	0.694	NPC280297
Remote Similarity	0.6937	NPC122718
Remote Similarity	0.6937	NPC27740
Remote Similarity	0.6936	NPC124005
Remote Similarity	0.6932	NPC469785
Remote Similarity	0.6932	NPC51054
Remote Similarity	0.6931	NPC471603
Remote Similarity	0.6927	NPC478182
Remote Similarity	0.6927	NPC472587
Remote Similarity	0.6927	NPC478184
Remote Similarity	0.6923	NPC201634
Remote Similarity	0.6923	NPC81561
Remote Similarity	0.6919	NPC11126
Remote Similarity	0.691	NPC279918
Remote Similarity	0.6898	NPC139291
Remote Similarity	0.6898	NPC472108
Remote Similarity	0.6893	NPC193740
Remote Similarity	0.6893	NPC469762
Remote Similarity	0.6893	NPC299594
Remote Similarity	0.6889	NPC274229
Remote Similarity	0.6885	NPC477611
Remote Similarity	0.6884	NPC471191
Remote Similarity	0.6879	NPC470111
Remote Similarity	0.6875	NPC34844
Remote Similarity	0.6872	NPC265576

Drug Structure

NPD6828 OpenBabel08211710072D 35 39 0 0 1 0 0 0 0 0999 V2000 7.8988 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -4.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -4.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -1.5241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -1.5241 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 6.1667 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 32 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 8 2 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 33 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 2 1 1 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 3 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 29 34 1 0 0 0 0 31 35 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	440.27
ALogP	-1.2515
MLogP	3.77
XLogP	5.475
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	59.02
RO5 Violation	1