NPASS drugs

Drug Information

Drug ID:	NPD2003
Drug Name:	Azd-8330
Molecular Formula:	C16H17FIN3O4
Canonical SMILES:	OCCON=C(c1cc(C)c(=O)n(c1Nc1ccc(cc1F)I)C)O
Standard InCHI:	InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)
Standard InCHIKey:	RWEVIPRMPFNTLO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2003

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	111
0.1-0.2	2218
0.2-0.3	9850
0.3-0.4	13716
0.4-0.5	4024
0.5-0.6	926
0.6-0.7	45
0.7-0.8	0
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
Remote Similarity	0.6689	NPC476685
Remote Similarity	0.6689	NPC476689
Remote Similarity	0.6689	NPC476687
Remote Similarity	0.6564	NPC117032
Remote Similarity	0.65	NPC472242
Remote Similarity	0.6447	NPC472245
Remote Similarity	0.6447	NPC280807
Remote Similarity	0.6429	NPC68650
Remote Similarity	0.64	NPC14849
Remote Similarity	0.637	NPC75496
Remote Similarity	0.6364	NPC182057
Remote Similarity	0.6364	NPC131450
Remote Similarity	0.6364	NPC147298
Remote Similarity	0.634	NPC314431
Remote Similarity	0.6312	NPC472241
Remote Similarity	0.6289	NPC472243
Remote Similarity	0.6286	NPC248862
Remote Similarity	0.6286	NPC328611
Remote Similarity	0.6275	NPC150863
Remote Similarity	0.6242	NPC473329
Remote Similarity	0.6235	NPC314186
Remote Similarity	0.6199	NPC253667
Remote Similarity	0.6199	NPC35510
Remote Similarity	0.6188	NPC47986
Remote Similarity	0.6149	NPC2823
Remote Similarity	0.6138	NPC314141
Remote Similarity	0.6131	NPC471132
Remote Similarity	0.6125	NPC469560
Remote Similarity	0.6115	NPC474430
Remote Similarity	0.6111	NPC275410
Remote Similarity	0.6069	NPC292143
Remote Similarity	0.6069	NPC139506
Remote Similarity	0.6067	NPC179605
Remote Similarity	0.6067	NPC279385
Remote Similarity	0.6062	NPC287358
Remote Similarity	0.6051	NPC53044
Remote Similarity	0.6049	NPC22082
Remote Similarity	0.6049	NPC186284
Remote Similarity	0.6048	NPC318086
Remote Similarity	0.6044	NPC470003
Remote Similarity	0.6039	NPC250476
Remote Similarity	0.6038	NPC300299
Remote Similarity	0.6026	NPC103292
Remote Similarity	0.6	NPC291962
Remote Similarity	0.6	NPC177684
Remote Similarity	0.5987	NPC39818
Remote Similarity	0.5975	NPC253476
Remote Similarity	0.5974	NPC472244
Remote Similarity	0.5974	NPC470343
Remote Similarity	0.5971	NPC326792
Remote Similarity	0.5965	NPC84317
Remote Similarity	0.5964	NPC324445
Remote Similarity	0.5962	NPC101372
Remote Similarity	0.596	NPC112373
Remote Similarity	0.596	NPC258531
Remote Similarity	0.596	NPC161956
Remote Similarity	0.5954	NPC320064
Remote Similarity	0.5944	NPC20322
Remote Similarity	0.5924	NPC307396
Remote Similarity	0.5918	NPC471155
Remote Similarity	0.5918	NPC57051
Remote Similarity	0.5903	NPC473676
Remote Similarity	0.5899	NPC355
Remote Similarity	0.5896	NPC154478
Remote Similarity	0.5894	NPC226143
Remote Similarity	0.5893	NPC300596
Remote Similarity	0.5893	NPC237649
Remote Similarity	0.589	NPC130251
Remote Similarity	0.5888	NPC270241
Remote Similarity	0.5886	NPC231382
Remote Similarity	0.5886	NPC138293
Remote Similarity	0.5886	NPC113056
Remote Similarity	0.5879	NPC478040
Remote Similarity	0.5875	NPC316104
Remote Similarity	0.5875	NPC184437
Remote Similarity	0.5875	NPC162417
Remote Similarity	0.5874	NPC471447
Remote Similarity	0.5871	NPC474926
Remote Similarity	0.5868	NPC478039
Remote Similarity	0.5867	NPC313449
Remote Similarity	0.5867	NPC225400
Remote Similarity	0.5862	NPC27904
Remote Similarity	0.5862	NPC470127
Remote Similarity	0.5854	NPC471164
Remote Similarity	0.5854	NPC301760
Remote Similarity	0.5852	NPC471130
Remote Similarity	0.5846	NPC134825
Remote Similarity	0.5844	NPC477163
Remote Similarity	0.5838	NPC470786
Remote Similarity	0.5838	NPC472538
Remote Similarity	0.5833	NPC322433
Remote Similarity	0.5829	NPC88970
Remote Similarity	0.5824	NPC154602
Remote Similarity	0.5823	NPC226662
Remote Similarity	0.5823	NPC194562
Remote Similarity	0.5818	NPC238499
Remote Similarity	0.5817	NPC257490
Remote Similarity	0.5814	NPC470507
Remote Similarity	0.5805	NPC471122
Remote Similarity	0.5804	NPC143516
Remote Similarity	0.5803	NPC192674
Remote Similarity	0.5802	NPC471123
Remote Similarity	0.5799	NPC109787
Remote Similarity	0.5795	NPC189116
Remote Similarity	0.5793	NPC242933
Remote Similarity	0.5793	NPC315051
Remote Similarity	0.5789	NPC285381
Remote Similarity	0.5786	NPC314098
Remote Similarity	0.5783	NPC469537
Remote Similarity	0.5783	NPC277157
Remote Similarity	0.578	NPC172937
Remote Similarity	0.578	NPC94167
Remote Similarity	0.5767	NPC129909
Remote Similarity	0.5766	NPC476483
Remote Similarity	0.5764	NPC130898
Remote Similarity	0.5764	NPC474973
Remote Similarity	0.5764	NPC474804
Remote Similarity	0.5763	NPC471124
Remote Similarity	0.5762	NPC31651
Remote Similarity	0.5758	NPC43477
Remote Similarity	0.5756	NPC295021
Remote Similarity	0.575	NPC207428
Remote Similarity	0.5749	NPC136002
Remote Similarity	0.5747	NPC222029
Remote Similarity	0.5742	NPC283130
Remote Similarity	0.5742	NPC328683
Remote Similarity	0.574	NPC254798
Remote Similarity	0.5738	NPC475094
Remote Similarity	0.5733	NPC288232
Remote Similarity	0.5732	NPC83214
Remote Similarity	0.5731	NPC314223
Remote Similarity	0.5725	NPC15839
Remote Similarity	0.5724	NPC228515
Remote Similarity	0.5723	NPC471458
Remote Similarity	0.5714	NPC276085
Remote Similarity	0.5706	NPC267508
Remote Similarity	0.5705	NPC296163
Remote Similarity	0.5705	NPC187036
Remote Similarity	0.57	NPC477548
Remote Similarity	0.5699	NPC471742
Remote Similarity	0.5698	NPC470971
Remote Similarity	0.5696	NPC476950
Remote Similarity	0.5695	NPC125416
Remote Similarity	0.569	NPC315257
Remote Similarity	0.5689	NPC308197
Remote Similarity	0.5684	NPC276430
Remote Similarity	0.5682	NPC309531
Remote Similarity	0.5682	NPC472102
Remote Similarity	0.5676	NPC475013
Remote Similarity	0.5673	NPC37548
Remote Similarity	0.5671	NPC77992
Remote Similarity	0.5669	NPC474479
Remote Similarity	0.5663	NPC470301
Remote Similarity	0.5659	NPC470548
Remote Similarity	0.5658	NPC192209
Remote Similarity	0.5657	NPC299594
Remote Similarity	0.5657	NPC104345
Remote Similarity	0.5652	NPC270009
Remote Similarity	0.565	NPC472117
Remote Similarity	0.5648	NPC470787
Remote Similarity	0.5648	NPC472539
Remote Similarity	0.5648	NPC472540
Remote Similarity	0.5644	NPC173295
Remote Similarity	0.5642	NPC182131
Remote Similarity	0.5641	NPC106118
Remote Similarity	0.564	NPC66936
Remote Similarity	0.5639	NPC229477
Remote Similarity	0.5638	NPC141612
Remote Similarity	0.5638	NPC17273
Remote Similarity	0.5638	NPC135601
Remote Similarity	0.5636	NPC315224
Remote Similarity	0.5635	NPC470498
Remote Similarity	0.5633	NPC252794
Remote Similarity	0.5632	NPC128582
Remote Similarity	0.5628	NPC471743
Remote Similarity	0.5625	NPC187231
Remote Similarity	0.5625	NPC275467
Remote Similarity	0.5621	NPC242556
Remote Similarity	0.5621	NPC220698
Remote Similarity	0.5619	NPC472542
Remote Similarity	0.5619	NPC472541
Remote Similarity	0.5618	NPC476118
Remote Similarity	0.5616	NPC37584
Remote Similarity	0.5606	NPC295548
Remote Similarity	0.5605	NPC192533
Remote Similarity	0.5604	NPC285622
Remote Similarity	0.5603	NPC317642
Remote Similarity	0.5602	NPC207554
Remote Similarity	0.56	NPC36836
Remote Similarity	0.56	NPC63370
Remote Similarity	0.56	NPC476048

Drug Structure

NPD2003 OpenBabel08211701392D 28 29 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.5000 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 -2.5981 -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 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -3.4641 1.0000 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 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 -2.5981 1.5000 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 0.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 2 3 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16666708
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.02
ALogP	1.4698
MLogP	2.23
XLogP	3.364
HDA	5
HBD	3
Rotatable Bonds	12
TPSA	94.39
RO5 Violation	0