NPASS drugs

Drug Information

Drug ID:	NPD3342
Drug Name:	Azd7325
Molecular Formula:	C19H19FN4O2
Canonical SMILES:	CCCN=C(c1nnc2c(c1N)cccc2c1c(F)cccc1OC)O
Standard InCHI:	InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)
Standard InCHIKey:	KYDURMHFWXCKMW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3342

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	315
0.1-0.2	1657
0.2-0.3	10017
0.3-0.4	3149
0.4-0.5	11325
0.5-0.6	3725
0.6-0.7	692
0.7-0.8	9
0.8-0.85	1
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	0.8034	NPC477888
Intermediate Similarity	0.743	NPC477889
Intermediate Similarity	0.731	NPC472193
Intermediate Similarity	0.7143	NPC223427
Intermediate Similarity	0.71	NPC243834
Intermediate Similarity	0.71	NPC70956
Intermediate Similarity	0.7073	NPC304183
Intermediate Similarity	0.705	NPC194967
Intermediate Similarity	0.7019	NPC11464
Intermediate Similarity	0.7011	NPC26850
Remote Similarity	0.6927	NPC291535
Remote Similarity	0.6927	NPC475085
Remote Similarity	0.6927	NPC475112
Remote Similarity	0.6923	NPC180504
Remote Similarity	0.6919	NPC478074
Remote Similarity	0.69	NPC280964
Remote Similarity	0.69	NPC114335
Remote Similarity	0.69	NPC141915
Remote Similarity	0.6891	NPC283152
Remote Similarity	0.689	NPC209769
Remote Similarity	0.6875	NPC193777
Remote Similarity	0.6872	NPC474798
Remote Similarity	0.6854	NPC8022
Remote Similarity	0.6854	NPC470799
Remote Similarity	0.6848	NPC26872
Remote Similarity	0.6842	NPC475910
Remote Similarity	0.684	NPC471080
Remote Similarity	0.684	NPC469592
Remote Similarity	0.6837	NPC193267
Remote Similarity	0.6837	NPC213530
Remote Similarity	0.6829	NPC329747
Remote Similarity	0.6827	NPC476106
Remote Similarity	0.6814	NPC72211
Remote Similarity	0.681	NPC469589
Remote Similarity	0.6809	NPC177404
Remote Similarity	0.6792	NPC26679
Remote Similarity	0.6788	NPC312872
Remote Similarity	0.6784	NPC66083
Remote Similarity	0.678	NPC128823
Remote Similarity	0.6779	NPC470930
Remote Similarity	0.6774	NPC310118
Remote Similarity	0.6774	NPC10730
Remote Similarity	0.6774	NPC10875
Remote Similarity	0.6773	NPC473185
Remote Similarity	0.6768	NPC42591
Remote Similarity	0.6762	NPC470931
Remote Similarity	0.6759	NPC473179
Remote Similarity	0.6753	NPC168153
Remote Similarity	0.6753	NPC288943
Remote Similarity	0.6749	NPC131017
Remote Similarity	0.6748	NPC329793
Remote Similarity	0.6746	NPC472111
Remote Similarity	0.6735	NPC265383
Remote Similarity	0.6731	NPC162484
Remote Similarity	0.673	NPC185782
Remote Similarity	0.6728	NPC132642
Remote Similarity	0.6716	NPC471593
Remote Similarity	0.6716	NPC70259
Remote Similarity	0.6714	NPC48353
Remote Similarity	0.6713	NPC469594
Remote Similarity	0.6701	NPC260118
Remote Similarity	0.6699	NPC164374
Remote Similarity	0.6699	NPC137929
Remote Similarity	0.6683	NPC267928
Remote Similarity	0.6682	NPC477111
Remote Similarity	0.6667	NPC19872
Remote Similarity	0.6667	NPC242928
Remote Similarity	0.6667	NPC311936
Remote Similarity	0.6667	NPC176538
Remote Similarity	0.6667	NPC192939
Remote Similarity	0.6667	NPC205934
Remote Similarity	0.6667	NPC43787
Remote Similarity	0.6667	NPC176127
Remote Similarity	0.6667	NPC215747
Remote Similarity	0.6651	NPC476138
Remote Similarity	0.6651	NPC245816
Remote Similarity	0.6636	NPC94157
Remote Similarity	0.6636	NPC112206
Remote Similarity	0.6636	NPC202605
Remote Similarity	0.6635	NPC232727
Remote Similarity	0.6635	NPC31930
Remote Similarity	0.6633	NPC62069
Remote Similarity	0.6633	NPC84478
Remote Similarity	0.6633	NPC119579
Remote Similarity	0.6622	NPC110151
Remote Similarity	0.6621	NPC477532
Remote Similarity	0.662	NPC5145
Remote Similarity	0.662	NPC167860
Remote Similarity	0.662	NPC471304
Remote Similarity	0.662	NPC170114
Remote Similarity	0.662	NPC123976
Remote Similarity	0.6619	NPC329708
Remote Similarity	0.6619	NPC264166
Remote Similarity	0.6619	NPC274291
Remote Similarity	0.6619	NPC285558
Remote Similarity	0.6619	NPC47059
Remote Similarity	0.6619	NPC165349
Remote Similarity	0.6619	NPC118832
Remote Similarity	0.6618	NPC475190
Remote Similarity	0.6613	NPC219383
Remote Similarity	0.66	NPC94943
Remote Similarity	0.66	NPC28425
Remote Similarity	0.6597	NPC118511
Remote Similarity	0.6593	NPC477890
Remote Similarity	0.6592	NPC314954
Remote Similarity	0.6591	NPC118121
Remote Similarity	0.6591	NPC280272
Remote Similarity	0.6589	NPC208284
Remote Similarity	0.6587	NPC121772
Remote Similarity	0.6587	NPC315957
Remote Similarity	0.6577	NPC202503
Remote Similarity	0.6574	NPC470549
Remote Similarity	0.6573	NPC174672
Remote Similarity	0.6571	NPC475774
Remote Similarity	0.6567	NPC204385
Remote Similarity	0.6566	NPC478032
Remote Similarity	0.6558	NPC473180
Remote Similarity	0.6555	NPC267423
Remote Similarity	0.6555	NPC476044
Remote Similarity	0.655	NPC190007
Remote Similarity	0.655	NPC471314
Remote Similarity	0.655	NPC471315
Remote Similarity	0.6544	NPC477110
Remote Similarity	0.654	NPC16452
Remote Similarity	0.654	NPC476581
Remote Similarity	0.654	NPC475070
Remote Similarity	0.654	NPC36229
Remote Similarity	0.6538	NPC18487
Remote Similarity	0.6537	NPC307963
Remote Similarity	0.6535	NPC473183
Remote Similarity	0.6533	NPC161887
Remote Similarity	0.6526	NPC29647
Remote Similarity	0.6524	NPC135887
Remote Similarity	0.6524	NPC199277
Remote Similarity	0.6524	NPC66815
Remote Similarity	0.6522	NPC474188
Remote Similarity	0.6509	NPC477113
Remote Similarity	0.6507	NPC11017
Remote Similarity	0.6507	NPC249040
Remote Similarity	0.6504	NPC469554
Remote Similarity	0.6504	NPC101543
Remote Similarity	0.6502	NPC200888
Remote Similarity	0.6502	NPC110741
Remote Similarity	0.6502	NPC246700
Remote Similarity	0.6502	NPC128751
Remote Similarity	0.65	NPC212535
Remote Similarity	0.6498	NPC235076
Remote Similarity	0.6497	NPC473432
Remote Similarity	0.6495	NPC201697
Remote Similarity	0.6492	NPC79328
Remote Similarity	0.6488	NPC294244
Remote Similarity	0.6488	NPC195268
Remote Similarity	0.6488	NPC133140
Remote Similarity	0.6485	NPC33902
Remote Similarity	0.6485	NPC314573
Remote Similarity	0.6485	NPC276674
Remote Similarity	0.6484	NPC23614
Remote Similarity	0.6484	NPC204446
Remote Similarity	0.6484	NPC96321
Remote Similarity	0.6484	NPC100079
Remote Similarity	0.648	NPC474409
Remote Similarity	0.6473	NPC251090
Remote Similarity	0.6471	NPC296742
Remote Similarity	0.6471	NPC60621
Remote Similarity	0.6471	NPC106833
Remote Similarity	0.6471	NPC469497
Remote Similarity	0.6468	NPC183407
Remote Similarity	0.6468	NPC152768
Remote Similarity	0.6468	NPC148183
Remote Similarity	0.6465	NPC199667
Remote Similarity	0.6462	NPC470500
Remote Similarity	0.6459	NPC287437
Remote Similarity	0.6456	NPC79293
Remote Similarity	0.6456	NPC279401
Remote Similarity	0.6453	NPC219170
Remote Similarity	0.6453	NPC180253
Remote Similarity	0.6453	NPC69213
Remote Similarity	0.6452	NPC266931
Remote Similarity	0.645	NPC206201
Remote Similarity	0.6449	NPC82548
Remote Similarity	0.6449	NPC287208
Remote Similarity	0.6447	NPC473184
Remote Similarity	0.6444	NPC252251
Remote Similarity	0.6443	NPC19555
Remote Similarity	0.6442	NPC153042
Remote Similarity	0.6442	NPC224928
Remote Similarity	0.644	NPC291359
Remote Similarity	0.6439	NPC28510
Remote Similarity	0.6438	NPC314552
Remote Similarity	0.6436	NPC276060
Remote Similarity	0.6432	NPC88363
Remote Similarity	0.6432	NPC472168
Remote Similarity	0.6425	NPC159319
Remote Similarity	0.6425	NPC150239
Remote Similarity	0.6425	NPC477533
Remote Similarity	0.6425	NPC174049
Remote Similarity	0.6425	NPC128115
Remote Similarity	0.6422	NPC224293
Remote Similarity	0.6419	NPC174758
Remote Similarity	0.6419	NPC295228

Drug Structure

NPD3342 OpenBabel08211703112D 29 31 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 1.7321 1.0000 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 4.3301 -0.5000 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 -1.5000 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 -0.8660 1.5000 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 3.4641 -2.0000 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 2.5981 -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 -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 3.4641 -3.0000 0.0000 F 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 1.7321 -0.0000 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 3 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 3 0 0 0 19 25 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 23 24 2 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000479
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23581869
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.15
ALogP	-0.8529
MLogP	2.78
XLogP	4.054
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	93.62
RO5 Violation	0