NPASS drugs

Drug Information

Drug ID:	NPD3963
Drug Name:	Azd6280
Molecular Formula:	C20H22N4O3
Canonical SMILES:	CCCN=C(c1nnc2c(c1N)cccc2c1cc(OC)ccc1OC)O
Standard InCHI:	InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)
Standard InCHIKey:	NVWCZRPXYVDQEE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3963

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	317
0.1-0.2	1586
0.2-0.3	9696
0.3-0.4	3298
0.4-0.5	10673
0.5-0.6	4536
0.6-0.7	772
0.7-0.8	12
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	0.7944	NPC477888
Intermediate Similarity	0.7411	NPC472193
Intermediate Similarity	0.7348	NPC477889
Intermediate Similarity	0.7241	NPC223427
Intermediate Similarity	0.7171	NPC304183
Intermediate Similarity	0.715	NPC194967
Intermediate Similarity	0.703	NPC243834
Intermediate Similarity	0.703	NPC70956
Intermediate Similarity	0.7014	NPC478074
Intermediate Similarity	0.7	NPC114335
Intermediate Similarity	0.7	NPC141915
Intermediate Similarity	0.7	NPC280964
Remote Similarity	0.6986	NPC209769
Remote Similarity	0.6974	NPC474798
Remote Similarity	0.6971	NPC193777
Remote Similarity	0.697	NPC66083
Remote Similarity	0.6961	NPC128823
Remote Similarity	0.6954	NPC42591
Remote Similarity	0.6952	NPC11464
Remote Similarity	0.6948	NPC470799
Remote Similarity	0.6948	NPC8022
Remote Similarity	0.6935	NPC26850
Remote Similarity	0.6923	NPC265383
Remote Similarity	0.6898	NPC132642
Remote Similarity	0.6891	NPC312872
Remote Similarity	0.6888	NPC260118
Remote Similarity	0.6887	NPC26679
Remote Similarity	0.6875	NPC470930
Remote Similarity	0.6864	NPC473185
Remote Similarity	0.6861	NPC180504
Remote Similarity	0.686	NPC291535
Remote Similarity	0.686	NPC475085
Remote Similarity	0.686	NPC475112
Remote Similarity	0.6853	NPC311936
Remote Similarity	0.6853	NPC192939
Remote Similarity	0.6853	NPC215747
Remote Similarity	0.6852	NPC473179
Remote Similarity	0.6847	NPC131017
Remote Similarity	0.6845	NPC329793
Remote Similarity	0.6842	NPC476106
Remote Similarity	0.6842	NPC472111
Remote Similarity	0.6827	NPC162484
Remote Similarity	0.6825	NPC185782
Remote Similarity	0.6821	NPC283152
Remote Similarity	0.6818	NPC119579
Remote Similarity	0.6818	NPC200888
Remote Similarity	0.6808	NPC48353
Remote Similarity	0.6794	NPC164374
Remote Similarity	0.6794	NPC137929
Remote Similarity	0.6789	NPC310118
Remote Similarity	0.6784	NPC28425
Remote Similarity	0.6777	NPC475910
Remote Similarity	0.6777	NPC477111
Remote Similarity	0.6777	NPC470931
Remote Similarity	0.6776	NPC469592
Remote Similarity	0.6776	NPC471080
Remote Similarity	0.6774	NPC193267
Remote Similarity	0.6774	NPC213530
Remote Similarity	0.6774	NPC26872
Remote Similarity	0.6769	NPC168153
Remote Similarity	0.6768	NPC176127
Remote Similarity	0.6766	NPC242928
Remote Similarity	0.6763	NPC176538
Remote Similarity	0.6763	NPC329747
Remote Similarity	0.6751	NPC478032
Remote Similarity	0.6748	NPC72211
Remote Similarity	0.6746	NPC476138
Remote Similarity	0.6746	NPC245816
Remote Similarity	0.6745	NPC469589
Remote Similarity	0.6742	NPC202503
Remote Similarity	0.6737	NPC177404
Remote Similarity	0.6731	NPC31930
Remote Similarity	0.6729	NPC202605
Remote Similarity	0.6729	NPC112206
Remote Similarity	0.6729	NPC94157
Remote Similarity	0.672	NPC29647
Remote Similarity	0.6716	NPC475190
Remote Similarity	0.6714	NPC264166
Remote Similarity	0.6714	NPC274291
Remote Similarity	0.6714	NPC47059
Remote Similarity	0.6714	NPC118832
Remote Similarity	0.6714	NPC5145
Remote Similarity	0.6714	NPC329708
Remote Similarity	0.6714	NPC471304
Remote Similarity	0.6714	NPC165349
Remote Similarity	0.6713	NPC477110
Remote Similarity	0.6702	NPC10875
Remote Similarity	0.6702	NPC118511
Remote Similarity	0.6702	NPC10730
Remote Similarity	0.6699	NPC66815
Remote Similarity	0.6684	NPC288943
Remote Similarity	0.6683	NPC315957
Remote Similarity	0.6682	NPC118121
Remote Similarity	0.6682	NPC208284
Remote Similarity	0.6682	NPC280272
Remote Similarity	0.6667	NPC475774
Remote Similarity	0.6667	NPC471315
Remote Similarity	0.6667	NPC204385
Remote Similarity	0.6667	NPC294244
Remote Similarity	0.6667	NPC471314
Remote Similarity	0.6651	NPC473180
Remote Similarity	0.6651	NPC469594
Remote Similarity	0.665	NPC70259
Remote Similarity	0.665	NPC296742
Remote Similarity	0.6637	NPC110151
Remote Similarity	0.6636	NPC477532
Remote Similarity	0.6635	NPC475070
Remote Similarity	0.6635	NPC36229
Remote Similarity	0.6635	NPC16452
Remote Similarity	0.6635	NPC476581
Remote Similarity	0.6634	NPC219170
Remote Similarity	0.6634	NPC69213
Remote Similarity	0.6634	NPC307963
Remote Similarity	0.6634	NPC180253
Remote Similarity	0.6631	NPC219383
Remote Similarity	0.6623	NPC473183
Remote Similarity	0.6619	NPC135887
Remote Similarity	0.6619	NPC199277
Remote Similarity	0.6618	NPC267928
Remote Similarity	0.6618	NPC474188
Remote Similarity	0.6617	NPC276060
Remote Similarity	0.6607	NPC476997
Remote Similarity	0.6607	NPC252251
Remote Similarity	0.6606	NPC314552
Remote Similarity	0.6604	NPC477113
Remote Similarity	0.6603	NPC19872
Remote Similarity	0.6603	NPC249040
Remote Similarity	0.6602	NPC43787
Remote Similarity	0.6602	NPC205934
Remote Similarity	0.6601	NPC224293
Remote Similarity	0.6601	NPC246700
Remote Similarity	0.6601	NPC128751
Remote Similarity	0.6597	NPC79328
Remote Similarity	0.6593	NPC101543
Remote Similarity	0.6593	NPC469554
Remote Similarity	0.659	NPC235076
Remote Similarity	0.6589	NPC201697
Remote Similarity	0.6585	NPC133140
Remote Similarity	0.6585	NPC195268
Remote Similarity	0.6584	NPC33902
Remote Similarity	0.6584	NPC276674
Remote Similarity	0.6578	NPC476998
Remote Similarity	0.6578	NPC476996
Remote Similarity	0.6575	NPC204446
Remote Similarity	0.6575	NPC96321
Remote Similarity	0.6575	NPC23614
Remote Similarity	0.6575	NPC100079
Remote Similarity	0.6571	NPC232727
Remote Similarity	0.6571	NPC267423
Remote Similarity	0.657	NPC251090
Remote Similarity	0.6569	NPC469497
Remote Similarity	0.6569	NPC112676
Remote Similarity	0.6569	NPC106833
Remote Similarity	0.6567	NPC62069
Remote Similarity	0.6567	NPC84478
Remote Similarity	0.6561	NPC275027
Remote Similarity	0.656	NPC170114
Remote Similarity	0.6558	NPC199667
Remote Similarity	0.6558	NPC167860
Remote Similarity	0.6558	NPC123976
Remote Similarity	0.6557	NPC285558
Remote Similarity	0.6555	NPC287437
Remote Similarity	0.655	NPC161887
Remote Similarity	0.655	NPC206201
Remote Similarity	0.6549	NPC477531
Remote Similarity	0.6545	NPC148409
Remote Similarity	0.6544	NPC266931
Remote Similarity	0.6542	NPC82548
Remote Similarity	0.6538	NPC224928
Remote Similarity	0.6538	NPC153042
Remote Similarity	0.6535	NPC473184
Remote Similarity	0.6535	NPC94943
Remote Similarity	0.6533	NPC476994
Remote Similarity	0.6533	NPC314954
Remote Similarity	0.6533	NPC88363
Remote Similarity	0.6524	NPC11017
Remote Similarity	0.6524	NPC121772
Remote Similarity	0.6522	NPC477890
Remote Similarity	0.6522	NPC11408
Remote Similarity	0.652	NPC22928
Remote Similarity	0.6516	NPC174049
Remote Similarity	0.6514	NPC470549
Remote Similarity	0.6512	NPC174672
Remote Similarity	0.6512	NPC473181
Remote Similarity	0.651	NPC206736
Remote Similarity	0.651	NPC195766
Remote Similarity	0.6507	NPC295228
Remote Similarity	0.6504	NPC209174
Remote Similarity	0.65	NPC173080
Remote Similarity	0.6493	NPC476044
Remote Similarity	0.6491	NPC473182
Remote Similarity	0.6488	NPC76748
Remote Similarity	0.6488	NPC471593
Remote Similarity	0.6488	NPC474904
Remote Similarity	0.6485	NPC190007
Remote Similarity	0.6482	NPC285941
Remote Similarity	0.6481	NPC188420
Remote Similarity	0.648	NPC195392
Remote Similarity	0.6476	NPC4071
Remote Similarity	0.6476	NPC476578

Drug Structure

NPD3963 OpenBabel08211704332D 30 32 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 3 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 23 24 2 0 0 0 0 25 30 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	366.17
ALogP	-1.3844
MLogP	2.89
XLogP	3.651
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	102.85
RO5 Violation	0