NPASS drugs

Drug Information

Drug ID:	NPD1405
Drug Name:	Oxamniquine
Molecular Formula:	C14H21N3O3
Canonical SMILES:	OCc1cc2CCC(Nc2cc1N(=O)=O)CNC(C)C
Standard InCHI:	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
Standard InCHIKey:	XCGYUJZMCCFSRP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1405

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	176
0.1-0.2	1404
0.2-0.3	9539
0.3-0.4	11619
0.4-0.5	5471
0.5-0.6	2436
0.6-0.7	238
0.7-0.8	7
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	0.7658	NPC475763
Intermediate Similarity	0.7405	NPC264589
Intermediate Similarity	0.7267	NPC318086
Intermediate Similarity	0.7186	NPC85651
Intermediate Similarity	0.7124	NPC476689
Intermediate Similarity	0.7124	NPC476687
Intermediate Similarity	0.7124	NPC476685
Remote Similarity	0.6957	NPC472103
Remote Similarity	0.6943	NPC159589
Remote Similarity	0.6857	NPC475097
Remote Similarity	0.681	NPC470824
Remote Similarity	0.6765	NPC36495
Remote Similarity	0.6725	NPC309531
Remote Similarity	0.6725	NPC472102
Remote Similarity	0.6686	NPC176983
Remote Similarity	0.6667	NPC472115
Remote Similarity	0.6667	NPC472114
Remote Similarity	0.6648	NPC292265
Remote Similarity	0.6647	NPC328270
Remote Similarity	0.6608	NPC469428
Remote Similarity	0.6608	NPC61013
Remote Similarity	0.6604	NPC253476
Remote Similarity	0.6591	NPC472118
Remote Similarity	0.659	NPC286871
Remote Similarity	0.6561	NPC226662
Remote Similarity	0.6556	NPC99043
Remote Similarity	0.6556	NPC218594
Remote Similarity	0.6538	NPC470317
Remote Similarity	0.6538	NPC477159
Remote Similarity	0.6532	NPC248117
Remote Similarity	0.6517	NPC259545
Remote Similarity	0.6506	NPC472242
Remote Similarity	0.65	NPC184437
Remote Similarity	0.6474	NPC193410
Remote Similarity	0.6464	NPC232340
Remote Similarity	0.6463	NPC43477
Remote Similarity	0.6446	NPC311330
Remote Similarity	0.6441	NPC317430
Remote Similarity	0.6441	NPC33507
Remote Similarity	0.6437	NPC474058
Remote Similarity	0.6425	NPC34508
Remote Similarity	0.6424	NPC472241
Remote Similarity	0.6421	NPC303214
Remote Similarity	0.6416	NPC123241
Remote Similarity	0.6415	NPC314098
Remote Similarity	0.6414	NPC37584
Remote Similarity	0.6413	NPC471742
Remote Similarity	0.6413	NPC97584
Remote Similarity	0.641	NPC325013
Remote Similarity	0.6404	NPC126481
Remote Similarity	0.6402	NPC243162
Remote Similarity	0.64	NPC99632
Remote Similarity	0.64	NPC282339
Remote Similarity	0.64	NPC101139
Remote Similarity	0.64	NPC472117
Remote Similarity	0.6389	NPC313362
Remote Similarity	0.6389	NPC189812
Remote Similarity	0.6389	NPC329688
Remote Similarity	0.6383	NPC203628
Remote Similarity	0.638	NPC287358
Remote Similarity	0.6369	NPC158129
Remote Similarity	0.6369	NPC472100
Remote Similarity	0.6358	NPC29285
Remote Similarity	0.6354	NPC203202
Remote Similarity	0.6354	NPC264482
Remote Similarity	0.634	NPC232600
Remote Similarity	0.6333	NPC472123
Remote Similarity	0.633	NPC5630
Remote Similarity	0.633	NPC313293
Remote Similarity	0.6327	NPC292758
Remote Similarity	0.6327	NPC65855
Remote Similarity	0.6319	NPC147000
Remote Similarity	0.6319	NPC150254
Remote Similarity	0.6319	NPC226778
Remote Similarity	0.6319	NPC304761
Remote Similarity	0.6307	NPC293458
Remote Similarity	0.6307	NPC472121
Remote Similarity	0.6304	NPC314394
Remote Similarity	0.6303	NPC242933
Remote Similarity	0.6298	NPC469726
Remote Similarity	0.6298	NPC329338
Remote Similarity	0.6296	NPC474473
Remote Similarity	0.6289	NPC259098
Remote Similarity	0.6289	NPC249040
Remote Similarity	0.6289	NPC197680
Remote Similarity	0.6286	NPC84508
Remote Similarity	0.6284	NPC270009
Remote Similarity	0.6278	NPC318183
Remote Similarity	0.6277	NPC284706
Remote Similarity	0.6271	NPC32028
Remote Similarity	0.6271	NPC159319
Remote Similarity	0.6271	NPC476118
Remote Similarity	0.627	NPC19679
Remote Similarity	0.627	NPC472110
Remote Similarity	0.627	NPC472109
Remote Similarity	0.6266	NPC250476
Remote Similarity	0.6265	NPC22082
Remote Similarity	0.6265	NPC186284
Remote Similarity	0.6258	NPC173295
Remote Similarity	0.6258	NPC475915
Remote Similarity	0.6257	NPC167724
Remote Similarity	0.6257	NPC223595
Remote Similarity	0.6257	NPC470971
Remote Similarity	0.6257	NPC476250
Remote Similarity	0.6257	NPC224970
Remote Similarity	0.6256	NPC111492
Remote Similarity	0.625	NPC477158
Remote Similarity	0.625	NPC313673
Remote Similarity	0.625	NPC190945
Remote Similarity	0.6243	NPC474059
Remote Similarity	0.6243	NPC471132
Remote Similarity	0.6235	NPC208757
Remote Similarity	0.623	NPC186669
Remote Similarity	0.6225	NPC205652
Remote Similarity	0.6223	NPC317030
Remote Similarity	0.6216	NPC476428
Remote Similarity	0.6216	NPC192270
Remote Similarity	0.6215	NPC315214
Remote Similarity	0.6215	NPC472120
Remote Similarity	0.6215	NPC16667
Remote Similarity	0.6215	NPC47298
Remote Similarity	0.6215	NPC472101
Remote Similarity	0.6205	NPC472243
Remote Similarity	0.6203	NPC52262
Remote Similarity	0.6201	NPC182131
Remote Similarity	0.6201	NPC214960
Remote Similarity	0.6201	NPC278887
Remote Similarity	0.6201	NPC279527
Remote Similarity	0.6198	NPC133366
Remote Similarity	0.6198	NPC230313
Remote Similarity	0.6196	NPC6974
Remote Similarity	0.6196	NPC94174
Remote Similarity	0.6196	NPC472443
Remote Similarity	0.6193	NPC471122
Remote Similarity	0.6183	NPC159963
Remote Similarity	0.6183	NPC472108
Remote Similarity	0.6183	NPC139291
Remote Similarity	0.6183	NPC48938
Remote Similarity	0.6181	NPC327226
Remote Similarity	0.618	NPC313757
Remote Similarity	0.618	NPC102423
Remote Similarity	0.6176	NPC477110
Remote Similarity	0.6175	NPC129624
Remote Similarity	0.6175	NPC471743
Remote Similarity	0.6175	NPC476441
Remote Similarity	0.6171	NPC141353
Remote Similarity	0.6171	NPC477157
Remote Similarity	0.6171	NPC477156
Remote Similarity	0.617	NPC474707
Remote Similarity	0.6164	NPC314278
Remote Similarity	0.6158	NPC68650
Remote Similarity	0.6158	NPC95783
Remote Similarity	0.6154	NPC471294
Remote Similarity	0.6154	NPC473880
Remote Similarity	0.6154	NPC313791
Remote Similarity	0.6146	NPC474177
Remote Similarity	0.6145	NPC470508
Remote Similarity	0.6145	NPC472106
Remote Similarity	0.6141	NPC260075
Remote Similarity	0.6141	NPC326575
Remote Similarity	0.614	NPC254798
Remote Similarity	0.6138	NPC204565
Remote Similarity	0.6136	NPC153694
Remote Similarity	0.6136	NPC211525
Remote Similarity	0.6135	NPC302171
Remote Similarity	0.6135	NPC300020
Remote Similarity	0.6135	NPC33338
Remote Similarity	0.6125	NPC476950
Remote Similarity	0.6121	NPC475707
Remote Similarity	0.6119	NPC477160
Remote Similarity	0.6118	NPC470550
Remote Similarity	0.6117	NPC473189
Remote Similarity	0.6114	NPC243626
Remote Similarity	0.6105	NPC173028
Remote Similarity	0.6105	NPC65215
Remote Similarity	0.6096	NPC471785
Remote Similarity	0.6096	NPC472444
Remote Similarity	0.6089	NPC189116
Remote Similarity	0.6089	NPC204867
Remote Similarity	0.6087	NPC134586
Remote Similarity	0.6085	NPC276674
Remote Similarity	0.6085	NPC33902
Remote Similarity	0.6084	NPC226096
Remote Similarity	0.6084	NPC164514
Remote Similarity	0.6084	NPC290515
Remote Similarity	0.6084	NPC303611
Remote Similarity	0.6084	NPC159722
Remote Similarity	0.6084	NPC108606
Remote Similarity	0.608	NPC63370
Remote Similarity	0.608	NPC87714
Remote Similarity	0.608	NPC36836
Remote Similarity	0.6075	NPC70092
Remote Similarity	0.607	NPC475910
Remote Similarity	0.6069	NPC288445
Remote Similarity	0.6069	NPC291610
Remote Similarity	0.6067	NPC225319
Remote Similarity	0.6067	NPC131718
Remote Similarity	0.6066	NPC477185
Remote Similarity	0.6062	NPC45850
Remote Similarity	0.6061	NPC1464

Drug Structure

NPD1405 OpenBabel08211700192D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.5981 2.5000 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 0.0000 -2.0000 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 1.7321 -2.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 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 -0.8660 -0.5000 0.0000 C 0 0 3 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 1.0000 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 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000992
DrugBank	DB01096
ChEMBL	CHEMBL847
IUPHAR/BPS
PharmaGKB	PA164748782
KEGG Drug	D00460
PubChem CID	4612
ChEBI	78416
CAS Number	21738-42-1

Drug Properties

Molecular Weight	279.16
ALogP	-0.8416
MLogP	2.34
XLogP	1.752
HDA	3
HBD	3
Rotatable Bonds	9
TPSA	87.43
RO5 Violation	0