NPASS drugs

Drug Information

Drug ID:	NPD4411
Drug Name:	Azd-1208
Molecular Formula:	C21H21N3O2S
Canonical SMILES:	NC1CCCN(C1)c1c(cccc1c1ccccc1)/C=C1/SC(=O)N=C1O
Standard InCHI:	InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12+
Standard InCHIKey:	MCUJKPPARUPFJM-LDADJPATSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4411

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	201
0.1-0.2	1796
0.2-0.3	10012
0.3-0.4	12258
0.4-0.5	4007
0.5-0.6	2244
0.6-0.7	367
0.7-0.8	5
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	0.7338	NPC475915
Intermediate Similarity	0.7273	NPC476950
Intermediate Similarity	0.7174	NPC192209
Intermediate Similarity	0.7007	NPC187036
Intermediate Similarity	0.7007	NPC296163
Remote Similarity	0.698	NPC184437
Remote Similarity	0.6978	NPC313673
Remote Similarity	0.6928	NPC22082
Remote Similarity	0.6928	NPC186284
Remote Similarity	0.6889	NPC302790
Remote Similarity	0.6879	NPC264580
Remote Similarity	0.6818	NPC291610
Remote Similarity	0.6803	NPC478079
Remote Similarity	0.6792	NPC187951
Remote Similarity	0.6786	NPC288232
Remote Similarity	0.6728	NPC38736
Remote Similarity	0.671	NPC88097
Remote Similarity	0.6709	NPC470440
Remote Similarity	0.669	NPC313449
Remote Similarity	0.6687	NPC37548
Remote Similarity	0.6623	NPC476687
Remote Similarity	0.6623	NPC476685
Remote Similarity	0.6623	NPC325252
Remote Similarity	0.6623	NPC476689
Remote Similarity	0.6622	NPC252794
Remote Similarity	0.662	NPC147957
Remote Similarity	0.6604	NPC264589
Remote Similarity	0.66	NPC9856
Remote Similarity	0.6587	NPC271734
Remote Similarity	0.6584	NPC124005
Remote Similarity	0.6562	NPC129042
Remote Similarity	0.6558	NPC198988
Remote Similarity	0.6545	NPC299594
Remote Similarity	0.6545	NPC222029
Remote Similarity	0.6543	NPC206592
Remote Similarity	0.6543	NPC105818
Remote Similarity	0.6543	NPC24678
Remote Similarity	0.6541	NPC242556
Remote Similarity	0.6541	NPC470824
Remote Similarity	0.6538	NPC130251
Remote Similarity	0.6538	NPC243162
Remote Similarity	0.6528	NPC220698
Remote Similarity	0.6527	NPC476231
Remote Similarity	0.6524	NPC470507
Remote Similarity	0.6522	NPC109787
Remote Similarity	0.6506	NPC92796
Remote Similarity	0.6506	NPC276085
Remote Similarity	0.6506	NPC135141
Remote Similarity	0.65	NPC159856
Remote Similarity	0.649	NPC472245
Remote Similarity	0.6489	NPC329430
Remote Similarity	0.6488	NPC21174
Remote Similarity	0.6488	NPC476118
Remote Similarity	0.6488	NPC271797
Remote Similarity	0.6478	NPC472103
Remote Similarity	0.6471	NPC317430
Remote Similarity	0.6467	NPC68650
Remote Similarity	0.6463	NPC200214
Remote Similarity	0.646	NPC254798
Remote Similarity	0.6453	NPC161861
Remote Similarity	0.6452	NPC325599
Remote Similarity	0.6449	NPC79618
Remote Similarity	0.6446	NPC104345
Remote Similarity	0.6442	NPC154602
Remote Similarity	0.6442	NPC33421
Remote Similarity	0.6441	NPC472294
Remote Similarity	0.6438	NPC316582
Remote Similarity	0.6429	NPC85651
Remote Similarity	0.6429	NPC313352
Remote Similarity	0.6424	NPC150863
Remote Similarity	0.642	NPC300596
Remote Similarity	0.642	NPC21605
Remote Similarity	0.642	NPC237649
Remote Similarity	0.6415	NPC473868
Remote Similarity	0.6415	NPC63157
Remote Similarity	0.6414	NPC228515
Remote Similarity	0.641	NPC218268
Remote Similarity	0.6407	NPC475990
Remote Similarity	0.6407	NPC36495
Remote Similarity	0.6407	NPC474880
Remote Similarity	0.6407	NPC221786
Remote Similarity	0.6405	NPC53044
Remote Similarity	0.6402	NPC216713
Remote Similarity	0.6402	NPC117032
Remote Similarity	0.64	NPC215795
Remote Similarity	0.64	NPC176199
Remote Similarity	0.6398	NPC204141
Remote Similarity	0.6395	NPC6982
Remote Similarity	0.6392	NPC470301
Remote Similarity	0.6391	NPC472587
Remote Similarity	0.6386	NPC184476
Remote Similarity	0.6384	NPC470205
Remote Similarity	0.638	NPC473329
Remote Similarity	0.6375	NPC20144
Remote Similarity	0.6375	NPC136002
Remote Similarity	0.6369	NPC469560
Remote Similarity	0.6358	NPC145754
Remote Similarity	0.6358	NPC472123
Remote Similarity	0.6352	NPC2949
Remote Similarity	0.6352	NPC59084
Remote Similarity	0.6343	NPC248454
Remote Similarity	0.6341	NPC475763
Remote Similarity	0.6341	NPC66936
Remote Similarity	0.6337	NPC91895
Remote Similarity	0.6337	NPC194411
Remote Similarity	0.6331	NPC194881
Remote Similarity	0.6325	NPC207726
Remote Similarity	0.6325	NPC476219
Remote Similarity	0.6324	NPC239854
Remote Similarity	0.6322	NPC189812
Remote Similarity	0.6322	NPC329688
Remote Similarity	0.6319	NPC321617
Remote Similarity	0.6319	NPC471957
Remote Similarity	0.6312	NPC478040
Remote Similarity	0.631	NPC56765
Remote Similarity	0.6304	NPC294693
Remote Similarity	0.6296	NPC469735
Remote Similarity	0.6296	NPC314372
Remote Similarity	0.6296	NPC469525
Remote Similarity	0.6294	NPC194640
Remote Similarity	0.6292	NPC472110
Remote Similarity	0.6292	NPC472109
Remote Similarity	0.6289	NPC471164
Remote Similarity	0.6289	NPC471574
Remote Similarity	0.6289	NPC301760
Remote Similarity	0.6289	NPC104483
Remote Similarity	0.628	NPC318086
Remote Similarity	0.6279	NPC63751
Remote Similarity	0.6275	NPC473417
Remote Similarity	0.6275	NPC280807
Remote Similarity	0.6273	NPC190296
Remote Similarity	0.6273	NPC311330
Remote Similarity	0.6272	NPC473320
Remote Similarity	0.6272	NPC229173
Remote Similarity	0.6266	NPC314102
Remote Similarity	0.6266	NPC251722
Remote Similarity	0.6265	NPC325903
Remote Similarity	0.6264	NPC34508
Remote Similarity	0.626	NPC470926
Remote Similarity	0.6258	NPC475450
Remote Similarity	0.6258	NPC13470
Remote Similarity	0.6258	NPC469740
Remote Similarity	0.625	NPC68354
Remote Similarity	0.625	NPC470550
Remote Similarity	0.625	NPC61013
Remote Similarity	0.625	NPC326575
Remote Similarity	0.625	NPC115611
Remote Similarity	0.6242	NPC268534
Remote Similarity	0.6242	NPC471123
Remote Similarity	0.6235	NPC16667
Remote Similarity	0.6229	NPC275305
Remote Similarity	0.6229	NPC37423
Remote Similarity	0.6228	NPC476297
Remote Similarity	0.6228	NPC471458
Remote Similarity	0.6225	NPC122718
Remote Similarity	0.6222	NPC133003
Remote Similarity	0.6221	NPC278887
Remote Similarity	0.6221	NPC49217
Remote Similarity	0.6218	NPC162417
Remote Similarity	0.6218	NPC473930
Remote Similarity	0.6218	NPC316104
Remote Similarity	0.6215	NPC11126
Remote Similarity	0.6214	NPC434
Remote Similarity	0.6213	NPC67056
Remote Similarity	0.6211	NPC469537
Remote Similarity	0.6209	NPC328590
Remote Similarity	0.6205	NPC285381
Remote Similarity	0.6201	NPC472108
Remote Similarity	0.6201	NPC163055
Remote Similarity	0.6201	NPC139291
Remote Similarity	0.6199	NPC478184
Remote Similarity	0.6199	NPC189116
Remote Similarity	0.6199	NPC478182
Remote Similarity	0.6196	NPC472100
Remote Similarity	0.6193	NPC471743
Remote Similarity	0.6193	NPC288785
Remote Similarity	0.619	NPC285469
Remote Similarity	0.6188	NPC94752
Remote Similarity	0.6185	NPC33507
Remote Similarity	0.618	NPC24864
Remote Similarity	0.618	NPC91179
Remote Similarity	0.6176	NPC81229
Remote Similarity	0.6176	NPC255229
Remote Similarity	0.6176	NPC309531
Remote Similarity	0.6176	NPC474058
Remote Similarity	0.6176	NPC472102
Remote Similarity	0.6176	NPC248117
Remote Similarity	0.6173	NPC470822
Remote Similarity	0.6171	NPC242269
Remote Similarity	0.6169	NPC473762
Remote Similarity	0.6168	NPC469760
Remote Similarity	0.6168	NPC469765
Remote Similarity	0.6168	NPC469763
Remote Similarity	0.6168	NPC25008
Remote Similarity	0.6168	NPC281094
Remote Similarity	0.6168	NPC259644
Remote Similarity	0.6168	NPC469786
Remote Similarity	0.6168	NPC73952
Remote Similarity	0.6167	NPC470003
Remote Similarity	0.6167	NPC165495

Drug Structure

NPD4411 OpenBabel08211705262D 30 33 0 0 1 0 0 0 0 0999 V2000 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 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 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 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 3.5686 -3.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 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 2.7026 -1.4945 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 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 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 5.3007 -3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -5.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 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	379.14
ALogP	-1.0612
MLogP	3.11
XLogP	5.454
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	104.22
RO5 Violation	1