NPASS drugs

Drug Information

Drug ID:	NPD3256
Drug Name:	Azd2066
Molecular Formula:	C19H16ClN5O2
Canonical SMILES:	Clc1cccc(c1)c1onc(c1)[C@H](Oc1nnc(n1C)c1ccncc1)C
Standard InCHI:	InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1
Standard InCHIKey:	SXWHYTICXCLKDG-GFCCVEGCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3256

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	523
0.1-0.2	3848
0.2-0.3	9095
0.3-0.4	12756
0.4-0.5	2791
0.5-0.6	1723
0.6-0.7	153
0.7-0.8	1
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	0.7073	NPC62995
Remote Similarity	0.6984	NPC471615
Remote Similarity	0.6718	NPC315062
Remote Similarity	0.6705	NPC315822
Remote Similarity	0.6691	NPC63109
Remote Similarity	0.6667	NPC74619
Remote Similarity	0.6654	NPC240384
Remote Similarity	0.6641	NPC316411
Remote Similarity	0.6629	NPC101350
Remote Similarity	0.6603	NPC141053
Remote Similarity	0.6602	NPC192712
Remote Similarity	0.6591	NPC235685
Remote Similarity	0.659	NPC267853
Remote Similarity	0.6565	NPC244897
Remote Similarity	0.6502	NPC196718
Remote Similarity	0.6473	NPC53534
Remote Similarity	0.6466	NPC470022
Remote Similarity	0.6452	NPC152620
Remote Similarity	0.6444	NPC282103
Remote Similarity	0.6439	NPC102593
Remote Similarity	0.6426	NPC116622
Remote Similarity	0.6423	NPC122436
Remote Similarity	0.6423	NPC130570
Remote Similarity	0.6418	NPC471614
Remote Similarity	0.6414	NPC243850
Remote Similarity	0.6404	NPC104712
Remote Similarity	0.6402	NPC260434
Remote Similarity	0.6386	NPC77101
Remote Similarity	0.635	NPC257851
Remote Similarity	0.6342	NPC274982
Remote Similarity	0.6339	NPC123839
Remote Similarity	0.6332	NPC48317
Remote Similarity	0.6331	NPC258048
Remote Similarity	0.633	NPC182222
Remote Similarity	0.6326	NPC471762
Remote Similarity	0.6324	NPC287208
Remote Similarity	0.6324	NPC266249
Remote Similarity	0.6324	NPC116555
Remote Similarity	0.6316	NPC267928
Remote Similarity	0.6314	NPC91868
Remote Similarity	0.6314	NPC63971
Remote Similarity	0.6306	NPC470017
Remote Similarity	0.6295	NPC475774
Remote Similarity	0.6288	NPC74575
Remote Similarity	0.6283	NPC15801
Remote Similarity	0.6278	NPC160666
Remote Similarity	0.6277	NPC161801
Remote Similarity	0.6275	NPC470020
Remote Similarity	0.6273	NPC148889
Remote Similarity	0.627	NPC472259
Remote Similarity	0.6265	NPC123395
Remote Similarity	0.6265	NPC207866
Remote Similarity	0.626	NPC216612
Remote Similarity	0.6255	NPC49547
Remote Similarity	0.625	NPC295452
Remote Similarity	0.625	NPC150447
Remote Similarity	0.625	NPC90229
Remote Similarity	0.625	NPC242923
Remote Similarity	0.625	NPC171393
Remote Similarity	0.6245	NPC276657
Remote Similarity	0.624	NPC146976
Remote Similarity	0.6236	NPC322482
Remote Similarity	0.6235	NPC135950
Remote Similarity	0.6232	NPC51854
Remote Similarity	0.6231	NPC329631
Remote Similarity	0.6231	NPC180504
Remote Similarity	0.6226	NPC157931
Remote Similarity	0.6225	NPC474916
Remote Similarity	0.6217	NPC300114
Remote Similarity	0.6216	NPC36405
Remote Similarity	0.6209	NPC56271
Remote Similarity	0.6208	NPC39370
Remote Similarity	0.6203	NPC66777
Remote Similarity	0.6202	NPC236668
Remote Similarity	0.62	NPC81535
Remote Similarity	0.6196	NPC9729
Remote Similarity	0.6194	NPC198673
Remote Similarity	0.6194	NPC207686
Remote Similarity	0.6194	NPC473186
Remote Similarity	0.6192	NPC27041
Remote Similarity	0.6192	NPC267811
Remote Similarity	0.6183	NPC14686
Remote Similarity	0.6181	NPC472287
Remote Similarity	0.6181	NPC472286
Remote Similarity	0.6173	NPC295158
Remote Similarity	0.6173	NPC26543
Remote Similarity	0.6172	NPC174758
Remote Similarity	0.6166	NPC317572
Remote Similarity	0.6163	NPC471603
Remote Similarity	0.6163	NPC472289
Remote Similarity	0.6163	NPC110182
Remote Similarity	0.616	NPC168911
Remote Similarity	0.6145	NPC269270
Remote Similarity	0.6145	NPC308906
Remote Similarity	0.6142	NPC246381
Remote Similarity	0.6142	NPC327592
Remote Similarity	0.614	NPC30540
Remote Similarity	0.6135	NPC103361
Remote Similarity	0.6128	NPC470018
Remote Similarity	0.6125	NPC477549
Remote Similarity	0.6118	NPC317373
Remote Similarity	0.6115	NPC237740
Remote Similarity	0.6113	NPC138370
Remote Similarity	0.6111	NPC220852
Remote Similarity	0.6109	NPC174672
Remote Similarity	0.6109	NPC61038
Remote Similarity	0.6103	NPC285343
Remote Similarity	0.61	NPC118940
Remote Similarity	0.6096	NPC239954
Remote Similarity	0.6094	NPC193238
Remote Similarity	0.6089	NPC56170
Remote Similarity	0.6089	NPC253675
Remote Similarity	0.6087	NPC208522
Remote Similarity	0.6085	NPC85273
Remote Similarity	0.6085	NPC309845
Remote Similarity	0.6084	NPC313804
Remote Similarity	0.6084	NPC315804
Remote Similarity	0.6084	NPC74360
Remote Similarity	0.6084	NPC250178
Remote Similarity	0.6082	NPC314954
Remote Similarity	0.6079	NPC270515
Remote Similarity	0.6078	NPC179896
Remote Similarity	0.6074	NPC469554
Remote Similarity	0.607	NPC82548
Remote Similarity	0.607	NPC476465
Remote Similarity	0.6067	NPC103687
Remote Similarity	0.6067	NPC132631
Remote Similarity	0.6066	NPC207851
Remote Similarity	0.6062	NPC146418
Remote Similarity	0.6061	NPC323969
Remote Similarity	0.6054	NPC477979
Remote Similarity	0.6053	NPC229893
Remote Similarity	0.6045	NPC186351
Remote Similarity	0.6044	NPC177056
Remote Similarity	0.6038	NPC264176
Remote Similarity	0.6038	NPC472098
Remote Similarity	0.6034	NPC196449
Remote Similarity	0.6034	NPC314222
Remote Similarity	0.6032	NPC44354
Remote Similarity	0.6031	NPC183777
Remote Similarity	0.6029	NPC228206
Remote Similarity	0.6023	NPC269367
Remote Similarity	0.6016	NPC109922
Remote Similarity	0.6016	NPC289086
Remote Similarity	0.6014	NPC328928
Remote Similarity	0.6014	NPC39092
Remote Similarity	0.6008	NPC469489
Remote Similarity	0.6008	NPC471593
Remote Similarity	0.6008	NPC472285
Remote Similarity	0.6007	NPC178858
Remote Similarity	0.6007	NPC35042
Remote Similarity	0.6	NPC57398
Remote Similarity	0.6	NPC143977
Remote Similarity	0.6	NPC46895
Remote Similarity	0.5993	NPC316224
Remote Similarity	0.5993	NPC314882
Remote Similarity	0.5993	NPC75179
Remote Similarity	0.5992	NPC78767
Remote Similarity	0.5992	NPC473814
Remote Similarity	0.5992	NPC175602
Remote Similarity	0.5985	NPC314270
Remote Similarity	0.5985	NPC264285
Remote Similarity	0.5984	NPC121327
Remote Similarity	0.5984	NPC19872
Remote Similarity	0.5978	NPC119006
Remote Similarity	0.5977	NPC219087
Remote Similarity	0.5977	NPC323551
Remote Similarity	0.5977	NPC318299
Remote Similarity	0.5977	NPC280473
Remote Similarity	0.5976	NPC93390
Remote Similarity	0.5975	NPC317054
Remote Similarity	0.5975	NPC177404
Remote Similarity	0.5972	NPC475301
Remote Similarity	0.5972	NPC326930
Remote Similarity	0.5972	NPC53255
Remote Similarity	0.5972	NPC85879
Remote Similarity	0.5972	NPC303374
Remote Similarity	0.5971	NPC472434
Remote Similarity	0.597	NPC207531
Remote Similarity	0.597	NPC125597
Remote Similarity	0.5968	NPC472284
Remote Similarity	0.5965	NPC472436
Remote Similarity	0.5961	NPC54537
Remote Similarity	0.5956	NPC101543
Remote Similarity	0.5955	NPC220851
Remote Similarity	0.5955	NPC210434
Remote Similarity	0.5955	NPC477788
Remote Similarity	0.5954	NPC51008
Remote Similarity	0.5954	NPC41724
Remote Similarity	0.5954	NPC317752
Remote Similarity	0.5953	NPC285558
Remote Similarity	0.5951	NPC13603
Remote Similarity	0.5947	NPC244425
Remote Similarity	0.5947	NPC15384
Remote Similarity	0.5946	NPC171787
Remote Similarity	0.5944	NPC473833
Remote Similarity	0.5943	NPC61011
Remote Similarity	0.5943	NPC73994
Remote Similarity	0.5941	NPC24019
Remote Similarity	0.594	NPC477901

Drug Structure

NPD3256 OpenBabel08211703112D 27 30 0 0 1 0 0 0 0 0999 V2000 -2.8794 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -1.8377 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 0.9706 -2.4945 0.0000 C 0 0 0 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 -6.0684 -2.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2273 -1.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8115 -3.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9705 -1.7455 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 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2763 -1.3854 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 2.7026 -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 -5.5331 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -2.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 0.2783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 0.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -0.9242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 1 1 1 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 24 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 22 23 1 0 0 0 0 24 27 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	381.10
ALogP	0.5525
MLogP	2.67
XLogP	4.51
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	78.86
RO5 Violation	0