NPASS drugs

Drug Information

Drug ID:	NPD3279
Drug Name:	Azd1981
Molecular Formula:	C19H17ClN2O3S
Canonical SMILES:	CC(=Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C)O
Standard InCHI:	InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
Standard InCHIKey:	JWYIGNODXSRKGP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3279

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	319
0.1-0.2	4041
0.2-0.3	17233
0.3-0.4	5474
0.4-0.5	1899
0.5-0.6	1490
0.6-0.7	433
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	0.7204	NPC469938
Remote Similarity	0.6923	NPC476464
Remote Similarity	0.6857	NPC104483
Remote Similarity	0.6848	NPC477591
Remote Similarity	0.6818	NPC238499
Remote Similarity	0.6772	NPC91895
Remote Similarity	0.6733	NPC272483
Remote Similarity	0.6721	NPC161108
Remote Similarity	0.6721	NPC281094
Remote Similarity	0.6718	NPC143533
Remote Similarity	0.6717	NPC255909
Remote Similarity	0.6703	NPC148592
Remote Similarity	0.6703	NPC299594
Remote Similarity	0.6684	NPC248454
Remote Similarity	0.6667	NPC32002
Remote Similarity	0.6667	NPC315348
Remote Similarity	0.6667	NPC474791
Remote Similarity	0.6667	NPC216713
Remote Similarity	0.6648	NPC150259
Remote Similarity	0.6648	NPC37548
Remote Similarity	0.6634	NPC294693
Remote Similarity	0.6616	NPC94752
Remote Similarity	0.6615	NPC164228
Remote Similarity	0.6615	NPC314919
Remote Similarity	0.6611	NPC242556
Remote Similarity	0.6598	NPC14113
Remote Similarity	0.6598	NPC84827
Remote Similarity	0.6598	NPC145885
Remote Similarity	0.6593	NPC471957
Remote Similarity	0.6592	NPC277157
Remote Similarity	0.6582	NPC233936
Remote Similarity	0.6575	NPC285731
Remote Similarity	0.6575	NPC470440
Remote Similarity	0.6575	NPC314372
Remote Similarity	0.6571	NPC66699
Remote Similarity	0.6564	NPC126709
Remote Similarity	0.6564	NPC219336
Remote Similarity	0.6564	NPC248041
Remote Similarity	0.6561	NPC271734
Remote Similarity	0.6561	NPC478182
Remote Similarity	0.6557	NPC187951
Remote Similarity	0.6556	NPC190296
Remote Similarity	0.6556	NPC20144
Remote Similarity	0.6554	NPC314102
Remote Similarity	0.6554	NPC251722
Remote Similarity	0.655	NPC476140
Remote Similarity	0.6548	NPC163055
Remote Similarity	0.6541	NPC200214
Remote Similarity	0.6536	NPC59084
Remote Similarity	0.6524	NPC316910
Remote Similarity	0.6524	NPC129721
Remote Similarity	0.6522	NPC40070
Remote Similarity	0.6522	NPC24678
Remote Similarity	0.6522	NPC105818
Remote Similarity	0.6513	NPC15573
Remote Similarity	0.6513	NPC217372
Remote Similarity	0.6513	NPC183662
Remote Similarity	0.651	NPC116961
Remote Similarity	0.6505	NPC470507
Remote Similarity	0.6505	NPC38736
Remote Similarity	0.65	NPC473868
Remote Similarity	0.65	NPC63157
Remote Similarity	0.6492	NPC470509
Remote Similarity	0.6489	NPC135141
Remote Similarity	0.6489	NPC92796
Remote Similarity	0.648	NPC213468
Remote Similarity	0.648	NPC283219
Remote Similarity	0.648	NPC11126
Remote Similarity	0.6479	NPC124636
Remote Similarity	0.6477	NPC158129
Remote Similarity	0.6474	NPC8104
Remote Similarity	0.6471	NPC285469
Remote Similarity	0.6471	NPC57994
Remote Similarity	0.6471	NPC289299
Remote Similarity	0.6468	NPC321708
Remote Similarity	0.6467	NPC124005
Remote Similarity	0.6462	NPC267885
Remote Similarity	0.6462	NPC288785
Remote Similarity	0.6461	NPC471312
Remote Similarity	0.6458	NPC63751
Remote Similarity	0.6457	NPC475450
Remote Similarity	0.6452	NPC469763
Remote Similarity	0.6452	NPC469760
Remote Similarity	0.6452	NPC259644
Remote Similarity	0.6452	NPC25008
Remote Similarity	0.6452	NPC469786
Remote Similarity	0.6452	NPC469765
Remote Similarity	0.6452	NPC73952
Remote Similarity	0.645	NPC474707
Remote Similarity	0.6449	NPC193370
Remote Similarity	0.6448	NPC478186
Remote Similarity	0.6447	NPC469896
Remote Similarity	0.6447	NPC91179
Remote Similarity	0.6445	NPC175916
Remote Similarity	0.6444	NPC2949
Remote Similarity	0.6441	NPC198988
Remote Similarity	0.6436	NPC477887
Remote Similarity	0.6432	NPC228835
Remote Similarity	0.6432	NPC470003
Remote Similarity	0.6429	NPC157583
Remote Similarity	0.6429	NPC14325
Remote Similarity	0.6429	NPC28848
Remote Similarity	0.6425	NPC65080
Remote Similarity	0.6421	NPC194881
Remote Similarity	0.6418	NPC472323
Remote Similarity	0.6418	NPC204565
Remote Similarity	0.6417	NPC80597
Remote Similarity	0.6417	NPC211572
Remote Similarity	0.6417	NPC70922
Remote Similarity	0.6417	NPC476297
Remote Similarity	0.6417	NPC476219
Remote Similarity	0.6417	NPC212376
Remote Similarity	0.6417	NPC75540
Remote Similarity	0.6413	NPC477974
Remote Similarity	0.6413	NPC470111
Remote Similarity	0.641	NPC203468
Remote Similarity	0.641	NPC110500
Remote Similarity	0.641	NPC149155
Remote Similarity	0.6407	NPC81561
Remote Similarity	0.6406	NPC49954
Remote Similarity	0.6406	NPC173344
Remote Similarity	0.6406	NPC474561
Remote Similarity	0.6402	NPC293487
Remote Similarity	0.64	NPC22079
Remote Similarity	0.6398	NPC470823
Remote Similarity	0.6396	NPC133261
Remote Similarity	0.6393	NPC159856
Remote Similarity	0.6389	NPC110126
Remote Similarity	0.6389	NPC73767
Remote Similarity	0.6387	NPC478184
Remote Similarity	0.6386	NPC103119
Remote Similarity	0.6386	NPC173028
Remote Similarity	0.6386	NPC65215
Remote Similarity	0.6383	NPC51054
Remote Similarity	0.6382	NPC472104
Remote Similarity	0.6382	NPC159125
Remote Similarity	0.6378	NPC134586
Remote Similarity	0.6376	NPC149014
Remote Similarity	0.6369	NPC162689
Remote Similarity	0.6369	NPC54102
Remote Similarity	0.6368	NPC255229
Remote Similarity	0.6368	NPC81229
Remote Similarity	0.6368	NPC235684
Remote Similarity	0.6364	NPC200743
Remote Similarity	0.6364	NPC15840
Remote Similarity	0.6359	NPC472116
Remote Similarity	0.6359	NPC129042
Remote Similarity	0.6359	NPC161861
Remote Similarity	0.6358	NPC250361
Remote Similarity	0.6354	NPC469783
Remote Similarity	0.6354	NPC469767
Remote Similarity	0.6354	NPC469761
Remote Similarity	0.6354	NPC469779
Remote Similarity	0.6354	NPC469780
Remote Similarity	0.6354	NPC469784
Remote Similarity	0.6354	NPC469768
Remote Similarity	0.635	NPC472119
Remote Similarity	0.6349	NPC469762
Remote Similarity	0.6348	NPC325599
Remote Similarity	0.6347	NPC148140
Remote Similarity	0.6346	NPC192674
Remote Similarity	0.6345	NPC211997
Remote Similarity	0.6345	NPC68354
Remote Similarity	0.6345	NPC293472
Remote Similarity	0.6344	NPC53947
Remote Similarity	0.6343	NPC473587
Remote Similarity	0.634	NPC194411
Remote Similarity	0.6337	NPC122718
Remote Similarity	0.6337	NPC317030
Remote Similarity	0.6335	NPC282231
Remote Similarity	0.6335	NPC16667
Remote Similarity	0.6332	NPC192270
Remote Similarity	0.6332	NPC113626
Remote Similarity	0.633	NPC207726
Remote Similarity	0.633	NPC471458
Remote Similarity	0.6329	NPC134657
Remote Similarity	0.6324	NPC21605
Remote Similarity	0.6321	NPC478183
Remote Similarity	0.6321	NPC160105
Remote Similarity	0.6319	NPC469766
Remote Similarity	0.6319	NPC88121
Remote Similarity	0.6318	NPC133003
Remote Similarity	0.6318	NPC49051
Remote Similarity	0.6318	NPC280290
Remote Similarity	0.6318	NPC77022
Remote Similarity	0.6316	NPC41174
Remote Similarity	0.6313	NPC12649
Remote Similarity	0.6313	NPC248462
Remote Similarity	0.6313	NPC325252
Remote Similarity	0.6308	NPC6982
Remote Similarity	0.6308	NPC126492
Remote Similarity	0.6307	NPC475428
Remote Similarity	0.6302	NPC194640
Remote Similarity	0.6302	NPC271797
Remote Similarity	0.6302	NPC21174
Remote Similarity	0.6302	NPC311276
Remote Similarity	0.6298	NPC88097
Remote Similarity	0.6296	NPC184476
Remote Similarity	0.6296	NPC31385
Remote Similarity	0.6296	NPC110602

Drug Structure

NPD3279 OpenBabel08211703112D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 4.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -2.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 4.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 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 14 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 21 2 3 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000460
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11292191
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.06
ALogP	1.2743
MLogP	2.78
XLogP	4.505
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	100.12
RO5 Violation	0