NPASS drugs

Drug Information

Drug ID:	NPD2963
Drug Name:	Azd-5438
Molecular Formula:	C18H21N5O2S
Canonical SMILES:	CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C
Standard InCHI:	InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
Standard InCHIKey:	WJRRGYBTGDJBFX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2963

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	1983
0.1-0.2	13785
0.2-0.3	10443
0.3-0.4	1992
0.4-0.5	1518
0.5-0.6	1015
0.6-0.7	147
0.7-0.8	6
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	0.8053	NPC469308
Intermediate Similarity	0.7637	NPC317054
Intermediate Similarity	0.75	NPC315715
Intermediate Similarity	0.7486	NPC314557
Intermediate Similarity	0.7207	NPC120070
Intermediate Similarity	0.7135	NPC216159
Intermediate Similarity	0.7011	NPC470203
Remote Similarity	0.6957	NPC470204
Remote Similarity	0.6833	NPC114209
Remote Similarity	0.6831	NPC476297
Remote Similarity	0.6831	NPC476219
Remote Similarity	0.6828	NPC253687
Remote Similarity	0.6798	NPC42483
Remote Similarity	0.6726	NPC39092
Remote Similarity	0.6684	NPC122141
Remote Similarity	0.6649	NPC225018
Remote Similarity	0.6649	NPC91895
Remote Similarity	0.6648	NPC201380
Remote Similarity	0.6648	NPC179787
Remote Similarity	0.6631	NPC300238
Remote Similarity	0.6612	NPC321911
Remote Similarity	0.6593	NPC63545
Remote Similarity	0.6566	NPC108011
Remote Similarity	0.6557	NPC469811
Remote Similarity	0.6548	NPC307191
Remote Similarity	0.6526	NPC317105
Remote Similarity	0.6522	NPC282531
Remote Similarity	0.6505	NPC325903
Remote Similarity	0.6489	NPC236711
Remote Similarity	0.6489	NPC469897
Remote Similarity	0.6486	NPC40070
Remote Similarity	0.6467	NPC470111
Remote Similarity	0.6464	NPC197068
Remote Similarity	0.6462	NPC116555
Remote Similarity	0.6452	NPC469975
Remote Similarity	0.6452	NPC267811
Remote Similarity	0.6429	NPC280852
Remote Similarity	0.6414	NPC40530
Remote Similarity	0.6414	NPC314281
Remote Similarity	0.6407	NPC316756
Remote Similarity	0.6364	NPC470233
Remote Similarity	0.6359	NPC82331
Remote Similarity	0.6359	NPC204141
Remote Similarity	0.6355	NPC472289
Remote Similarity	0.6354	NPC478182
Remote Similarity	0.6354	NPC478184
Remote Similarity	0.635	NPC471609
Remote Similarity	0.6347	NPC84268
Remote Similarity	0.6345	NPC474958
Remote Similarity	0.6343	NPC471603
Remote Similarity	0.6339	NPC320863
Remote Similarity	0.6339	NPC107160
Remote Similarity	0.6332	NPC16659
Remote Similarity	0.6332	NPC164228
Remote Similarity	0.6301	NPC173344
Remote Similarity	0.6281	NPC265710
Remote Similarity	0.6277	NPC216713
Remote Similarity	0.6277	NPC470823
Remote Similarity	0.6273	NPC149014
Remote Similarity	0.625	NPC147810
Remote Similarity	0.6243	NPC200214
Remote Similarity	0.6237	NPC143872
Remote Similarity	0.6233	NPC66699
Remote Similarity	0.623	NPC115611
Remote Similarity	0.6229	NPC75999
Remote Similarity	0.6221	NPC54981
Remote Similarity	0.6216	NPC77022
Remote Similarity	0.6212	NPC471579
Remote Similarity	0.6205	NPC49217
Remote Similarity	0.6203	NPC471957
Remote Similarity	0.6198	NPC474791
Remote Similarity	0.6198	NPC477591
Remote Similarity	0.6198	NPC293487
Remote Similarity	0.6188	NPC216221
Remote Similarity	0.6178	NPC476464
Remote Similarity	0.6175	NPC110126
Remote Similarity	0.6175	NPC73767
Remote Similarity	0.6164	NPC282247
Remote Similarity	0.6158	NPC287895
Remote Similarity	0.6157	NPC150447
Remote Similarity	0.6154	NPC274229
Remote Similarity	0.615	NPC473380
Remote Similarity	0.615	NPC240088
Remote Similarity	0.615	NPC248454
Remote Similarity	0.6147	NPC124636
Remote Similarity	0.6146	NPC316910
Remote Similarity	0.6145	NPC471322
Remote Similarity	0.6141	NPC469768
Remote Similarity	0.6141	NPC469780
Remote Similarity	0.6141	NPC469761
Remote Similarity	0.6141	NPC469784
Remote Similarity	0.6141	NPC284635
Remote Similarity	0.6141	NPC469767
Remote Similarity	0.6141	NPC469783
Remote Similarity	0.6141	NPC469779
Remote Similarity	0.614	NPC69843
Remote Similarity	0.6138	NPC53947
Remote Similarity	0.6136	NPC104011
Remote Similarity	0.6133	NPC130570
Remote Similarity	0.6133	NPC296437
Remote Similarity	0.6122	NPC478183
Remote Similarity	0.6119	NPC193370
Remote Similarity	0.6114	NPC56765
Remote Similarity	0.6114	NPC470323
Remote Similarity	0.6114	NPC21461
Remote Similarity	0.6114	NPC27740
Remote Similarity	0.6111	NPC175916
Remote Similarity	0.6108	NPC270834
Remote Similarity	0.6108	NPC469766
Remote Similarity	0.6099	NPC250178
Remote Similarity	0.6087	NPC267078
Remote Similarity	0.6087	NPC935
Remote Similarity	0.6087	NPC231536
Remote Similarity	0.6083	NPC71238
Remote Similarity	0.6066	NPC105127
Remote Similarity	0.6066	NPC150259
Remote Similarity	0.6066	NPC314102
Remote Similarity	0.6066	NPC84911
Remote Similarity	0.6066	NPC251722
Remote Similarity	0.6064	NPC288838
Remote Similarity	0.6061	NPC32534
Remote Similarity	0.6061	NPC474357
Remote Similarity	0.6061	NPC97343
Remote Similarity	0.6058	NPC210123
Remote Similarity	0.6054	NPC476521
Remote Similarity	0.6053	NPC148592
Remote Similarity	0.6051	NPC478185
Remote Similarity	0.6045	NPC135488
Remote Similarity	0.6044	NPC198988
Remote Similarity	0.6041	NPC56233
Remote Similarity	0.6035	NPC19170
Remote Similarity	0.6034	NPC265605
Remote Similarity	0.6034	NPC182570
Remote Similarity	0.6034	NPC48564
Remote Similarity	0.6033	NPC476433
Remote Similarity	0.6033	NPC476528
Remote Similarity	0.6029	NPC163055
Remote Similarity	0.6022	NPC63157
Remote Similarity	0.6022	NPC473868
Remote Similarity	0.6011	NPC96102
Remote Similarity	0.6011	NPC29886
Remote Similarity	0.6011	NPC285731
Remote Similarity	0.6011	NPC314372
Remote Similarity	0.6011	NPC261195
Remote Similarity	0.6011	NPC470266
Remote Similarity	0.6011	NPC325252
Remote Similarity	0.6009	NPC475024
Remote Similarity	0.6	NPC215584
Remote Similarity	0.6	NPC143156
Remote Similarity	0.6	NPC474986
Remote Similarity	0.6	NPC88097
Remote Similarity	0.6	NPC476013
Remote Similarity	0.6	NPC44773
Remote Similarity	0.6	NPC476522
Remote Similarity	0.599	NPC206251
Remote Similarity	0.599	NPC195507
Remote Similarity	0.599	NPC74382
Remote Similarity	0.599	NPC2165
Remote Similarity	0.5989	NPC190296
Remote Similarity	0.5989	NPC20144
Remote Similarity	0.5989	NPC476408
Remote Similarity	0.598	NPC191415
Remote Similarity	0.5978	NPC125746
Remote Similarity	0.5974	NPC160666
Remote Similarity	0.5973	NPC75726
Remote Similarity	0.5973	NPC110602
Remote Similarity	0.5973	NPC31385
Remote Similarity	0.5972	NPC294693
Remote Similarity	0.5971	NPC476341
Remote Similarity	0.5969	NPC105818
Remote Similarity	0.5969	NPC24678
Remote Similarity	0.5968	NPC59084
Remote Similarity	0.5967	NPC101165
Remote Similarity	0.5967	NPC82295
Remote Similarity	0.5966	NPC158055
Remote Similarity	0.5964	NPC231655
Remote Similarity	0.5962	NPC103119
Remote Similarity	0.5962	NPC265576
Remote Similarity	0.5961	NPC12649
Remote Similarity	0.5957	NPC297862
Remote Similarity	0.5949	NPC92796
Remote Similarity	0.5949	NPC135141
Remote Similarity	0.5949	NPC295452
Remote Similarity	0.5949	NPC318065
Remote Similarity	0.5949	NPC171393
Remote Similarity	0.5949	NPC206819
Remote Similarity	0.5941	NPC477420
Remote Similarity	0.5941	NPC473901
Remote Similarity	0.5941	NPC477418
Remote Similarity	0.5939	NPC247987
Remote Similarity	0.5939	NPC90723
Remote Similarity	0.5936	NPC88121
Remote Similarity	0.5926	NPC86288
Remote Similarity	0.5926	NPC182507
Remote Similarity	0.5922	NPC284678
Remote Similarity	0.5918	NPC229173
Remote Similarity	0.5914	NPC476520
Remote Similarity	0.5909	NPC56856
Remote Similarity	0.5907	NPC469763
Remote Similarity	0.5907	NPC73952

Drug Structure

NPD2963 OpenBabel08211702562D 27 29 0 0 0 0 0 0 0 0999 V2000 1.3582 3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 4.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 4.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 2.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 5.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 3.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 21 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009585
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16747683
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.14
ALogP	-0.6266
MLogP	2.56
XLogP	2.784
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	98.15
RO5 Violation	0