NPASS drugs

Drug Information

Drug ID:	NPD1440
Drug Name:	YM-46A
Molecular Formula:	C14H23N3O4
Canonical SMILES:	COc1cc(cc(c1OC)OC)N(C(=N)O)CCN(C)C
Standard InCHI:	InChI=1S/C14H23N3O4/c1-16(2)6-7-17(14(15)18)10-8-11(19-3)13(21-5)12(9-10)20-4/h8-9H,6-7H2,1-5H3,(H2,15,18)
Standard InCHIKey:	RHXUHAVACBNNSU-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1440

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	234
0.1-0.2	3753
0.2-0.3	9207
0.3-0.4	4512
0.4-0.5	10424
0.5-0.6	2496
0.6-0.7	262
0.7-0.8	2
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	0.7267	NPC260601
Intermediate Similarity	0.7143	NPC476462
Remote Similarity	0.6979	NPC261388
Remote Similarity	0.6849	NPC226914
Remote Similarity	0.6836	NPC258773
Remote Similarity	0.6824	NPC264782
Remote Similarity	0.68	NPC70172
Remote Similarity	0.672	NPC477186
Remote Similarity	0.6705	NPC247251
Remote Similarity	0.6667	NPC473769
Remote Similarity	0.6649	NPC272706
Remote Similarity	0.6616	NPC168250
Remote Similarity	0.657	NPC13397
Remote Similarity	0.6568	NPC110337
Remote Similarity	0.6556	NPC310894
Remote Similarity	0.6556	NPC85482
Remote Similarity	0.655	NPC295479
Remote Similarity	0.655	NPC220241
Remote Similarity	0.6526	NPC79213
Remote Similarity	0.6522	NPC262641
Remote Similarity	0.6497	NPC230942
Remote Similarity	0.6497	NPC315498
Remote Similarity	0.6486	NPC190461
Remote Similarity	0.6462	NPC127178
Remote Similarity	0.6462	NPC25897
Remote Similarity	0.6457	NPC112766
Remote Similarity	0.6448	NPC290069
Remote Similarity	0.6447	NPC473460
Remote Similarity	0.6444	NPC24465
Remote Similarity	0.6441	NPC285635
Remote Similarity	0.6441	NPC235628
Remote Similarity	0.6425	NPC24954
Remote Similarity	0.6413	NPC220560
Remote Similarity	0.6409	NPC13916
Remote Similarity	0.6409	NPC264850
Remote Similarity	0.6398	NPC291847
Remote Similarity	0.6378	NPC287152
Remote Similarity	0.6368	NPC320088
Remote Similarity	0.6364	NPC315257
Remote Similarity	0.6359	NPC182853
Remote Similarity	0.6358	NPC59907
Remote Similarity	0.6358	NPC37144
Remote Similarity	0.6339	NPC83198
Remote Similarity	0.6339	NPC204908
Remote Similarity	0.6332	NPC475147
Remote Similarity	0.6329	NPC108826
Remote Similarity	0.6328	NPC70549
Remote Similarity	0.6324	NPC268223
Remote Similarity	0.6324	NPC228040
Remote Similarity	0.6318	NPC329329
Remote Similarity	0.6318	NPC317709
Remote Similarity	0.6312	NPC105513
Remote Similarity	0.6302	NPC1820
Remote Similarity	0.6296	NPC172403
Remote Similarity	0.6292	NPC37205
Remote Similarity	0.6292	NPC160931
Remote Similarity	0.6291	NPC9336
Remote Similarity	0.6283	NPC217294
Remote Similarity	0.6275	NPC119722
Remote Similarity	0.6269	NPC114039
Remote Similarity	0.6269	NPC206109
Remote Similarity	0.6269	NPC16249
Remote Similarity	0.6268	NPC118189
Remote Similarity	0.6258	NPC471321
Remote Similarity	0.6258	NPC471306
Remote Similarity	0.6256	NPC269449
Remote Similarity	0.625	NPC253429
Remote Similarity	0.625	NPC312531
Remote Similarity	0.6243	NPC62069
Remote Similarity	0.6237	NPC152680
Remote Similarity	0.6237	NPC190783
Remote Similarity	0.6237	NPC285941
Remote Similarity	0.6237	NPC232386
Remote Similarity	0.6224	NPC314948
Remote Similarity	0.6222	NPC72291
Remote Similarity	0.622	NPC160193
Remote Similarity	0.6207	NPC475133
Remote Similarity	0.6202	NPC195120
Remote Similarity	0.6202	NPC87560
Remote Similarity	0.6196	NPC204947
Remote Similarity	0.6195	NPC316981
Remote Similarity	0.6193	NPC219383
Remote Similarity	0.619	NPC98197
Remote Similarity	0.619	NPC76478
Remote Similarity	0.619	NPC243454
Remote Similarity	0.619	NPC475479
Remote Similarity	0.619	NPC128476
Remote Similarity	0.6183	NPC317145
Remote Similarity	0.6183	NPC317439
Remote Similarity	0.6183	NPC76682
Remote Similarity	0.6183	NPC63646
Remote Similarity	0.6183	NPC227060
Remote Similarity	0.6183	NPC115284
Remote Similarity	0.6183	NPC10908
Remote Similarity	0.6183	NPC239775
Remote Similarity	0.6183	NPC276890
Remote Similarity	0.6183	NPC198498
Remote Similarity	0.6179	NPC231924
Remote Similarity	0.6178	NPC33902
Remote Similarity	0.6178	NPC276674
Remote Similarity	0.6169	NPC473422
Remote Similarity	0.6169	NPC470484
Remote Similarity	0.6166	NPC474059
Remote Similarity	0.6158	NPC239584
Remote Similarity	0.6154	NPC78284
Remote Similarity	0.6154	NPC195636
Remote Similarity	0.615	NPC66815
Remote Similarity	0.615	NPC251580
Remote Similarity	0.615	NPC129518
Remote Similarity	0.615	NPC41376
Remote Similarity	0.615	NPC12424
Remote Similarity	0.6145	NPC469428
Remote Similarity	0.6143	NPC10653
Remote Similarity	0.6143	NPC318525
Remote Similarity	0.6142	NPC472191
Remote Similarity	0.6142	NPC478049
Remote Similarity	0.614	NPC188163
Remote Similarity	0.614	NPC328750
Remote Similarity	0.614	NPC213206
Remote Similarity	0.614	NPC474915
Remote Similarity	0.6134	NPC11296
Remote Similarity	0.6134	NPC175890
Remote Similarity	0.6134	NPC274661
Remote Similarity	0.6134	NPC48490
Remote Similarity	0.6134	NPC82457
Remote Similarity	0.6133	NPC59028
Remote Similarity	0.6133	NPC329837
Remote Similarity	0.6133	NPC92191
Remote Similarity	0.6133	NPC232654
Remote Similarity	0.6129	NPC75958
Remote Similarity	0.6127	NPC294249
Remote Similarity	0.6127	NPC471561
Remote Similarity	0.6126	NPC290582
Remote Similarity	0.6126	NPC49075
Remote Similarity	0.6126	NPC185639
Remote Similarity	0.6126	NPC251735
Remote Similarity	0.6126	NPC182052
Remote Similarity	0.6126	NPC42663
Remote Similarity	0.6126	NPC7715
Remote Similarity	0.6126	NPC15414
Remote Similarity	0.6126	NPC222661
Remote Similarity	0.6126	NPC271013
Remote Similarity	0.6126	NPC181796
Remote Similarity	0.6126	NPC279228
Remote Similarity	0.6126	NPC90998
Remote Similarity	0.6126	NPC223690
Remote Similarity	0.6126	NPC285931
Remote Similarity	0.6126	NPC290005
Remote Similarity	0.6126	NPC258657
Remote Similarity	0.6126	NPC104196
Remote Similarity	0.6126	NPC239824
Remote Similarity	0.6126	NPC217748
Remote Similarity	0.6126	NPC328155
Remote Similarity	0.6126	NPC229373
Remote Similarity	0.6126	NPC311973
Remote Similarity	0.6126	NPC54654
Remote Similarity	0.6126	NPC8836
Remote Similarity	0.6124	NPC134702
Remote Similarity	0.6117	NPC116178
Remote Similarity	0.6117	NPC187678
Remote Similarity	0.6108	NPC471604
Remote Similarity	0.6108	NPC160692
Remote Similarity	0.6107	NPC256838
Remote Similarity	0.6105	NPC474507
Remote Similarity	0.6105	NPC244554
Remote Similarity	0.6103	NPC19175
Remote Similarity	0.6103	NPC191132
Remote Similarity	0.6103	NPC60295
Remote Similarity	0.6096	NPC168153
Remote Similarity	0.6095	NPC131204
Remote Similarity	0.6095	NPC301050
Remote Similarity	0.6094	NPC274716
Remote Similarity	0.6094	NPC254441
Remote Similarity	0.6094	NPC167116
Remote Similarity	0.6093	NPC76327
Remote Similarity	0.6092	NPC185838
Remote Similarity	0.6087	NPC217903
Remote Similarity	0.6087	NPC321166
Remote Similarity	0.6085	NPC148124
Remote Similarity	0.6085	NPC287588
Remote Similarity	0.6085	NPC70092
Remote Similarity	0.6085	NPC293093
Remote Similarity	0.6082	NPC314682
Remote Similarity	0.608	NPC135538
Remote Similarity	0.608	NPC246587
Remote Similarity	0.608	NPC428
Remote Similarity	0.608	NPC476571
Remote Similarity	0.608	NPC24233
Remote Similarity	0.608	NPC147390
Remote Similarity	0.6077	NPC126556
Remote Similarity	0.6077	NPC306366
Remote Similarity	0.6075	NPC225381
Remote Similarity	0.6075	NPC477185
Remote Similarity	0.6073	NPC286119
Remote Similarity	0.6073	NPC179704
Remote Similarity	0.6071	NPC226202
Remote Similarity	0.6071	NPC79293
Remote Similarity	0.6071	NPC279401
Remote Similarity	0.607	NPC199277
Remote Similarity	0.607	NPC135887

Drug Structure

NPD1440 OpenBabel08211700192D 23 23 0 0 0 0 0 0 0 0999 V2000 -2.5981 -4.5000 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 -1.7321 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -1.7321 0.0000 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 0.5000 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 -3.4641 -1.0000 0.0000 C 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 -1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 0.8660 -1.5000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010532
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.17
ALogP	0.0111
MLogP	2.23
XLogP	1.644
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	78.25
RO5 Violation	0