NPASS drugs

Drug Information

Drug ID:	NPD1603
Drug Name:	YM-099
Molecular Formula:	C15H14N4O3
Canonical SMILES:	O=n1ccccc1N1CC(C)(C)Oc2c1cc1nonc1c2
Standard InCHI:	InChI=1S/C15H14N4O3/c1-15(2)9-18(14-5-3-4-6-19(14)20)12-7-10-11(17-22-16-10)8-13(12)21-15/h3-8H,9H2,1-2H3
Standard InCHIKey:	RIBUWYJTGSWAGJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1603

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	911
0.1-0.2	11336
0.2-0.3	5708
0.3-0.4	9075
0.4-0.5	2526
0.5-0.6	1104
0.6-0.7	218
0.7-0.8	12
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	0.7521	NPC30540
Intermediate Similarity	0.7235	NPC267928
Intermediate Similarity	0.722	NPC476518
Intermediate Similarity	0.719	NPC118776
Intermediate Similarity	0.7184	NPC121658
Intermediate Similarity	0.7184	NPC14651
Intermediate Similarity	0.717	NPC20249
Intermediate Similarity	0.7109	NPC266551
Intermediate Similarity	0.7107	NPC316756
Intermediate Similarity	0.7087	NPC1527
Intermediate Similarity	0.701	NPC285635
Intermediate Similarity	0.7	NPC274982
Remote Similarity	0.6991	NPC110741
Remote Similarity	0.6948	NPC161887
Remote Similarity	0.6948	NPC219963
Remote Similarity	0.6935	NPC56271
Remote Similarity	0.6905	NPC111624
Remote Similarity	0.6878	NPC103687
Remote Similarity	0.6878	NPC132631
Remote Similarity	0.6857	NPC258773
Remote Similarity	0.6842	NPC287208
Remote Similarity	0.684	NPC476287
Remote Similarity	0.683	NPC19872
Remote Similarity	0.6828	NPC323345
Remote Similarity	0.6828	NPC470164
Remote Similarity	0.6827	NPC472066
Remote Similarity	0.6827	NPC472067
Remote Similarity	0.6827	NPC472031
Remote Similarity	0.6814	NPC476138
Remote Similarity	0.6814	NPC245816
Remote Similarity	0.6812	NPC174672
Remote Similarity	0.6812	NPC185782
Remote Similarity	0.6804	NPC134079
Remote Similarity	0.6789	NPC74382
Remote Similarity	0.6789	NPC206251
Remote Similarity	0.6787	NPC226202
Remote Similarity	0.6758	NPC472289
Remote Similarity	0.675	NPC314954
Remote Similarity	0.6747	NPC472068
Remote Similarity	0.6739	NPC174758
Remote Similarity	0.6726	NPC232727
Remote Similarity	0.6724	NPC26679
Remote Similarity	0.6714	NPC95898
Remote Similarity	0.671	NPC167860
Remote Similarity	0.671	NPC123976
Remote Similarity	0.6708	NPC187145
Remote Similarity	0.6696	NPC82548
Remote Similarity	0.6694	NPC160666
Remote Similarity	0.6681	NPC176538
Remote Similarity	0.6681	NPC315957
Remote Similarity	0.6667	NPC469554
Remote Similarity	0.6667	NPC101543
Remote Similarity	0.6652	NPC470586
Remote Similarity	0.6651	NPC48192
Remote Similarity	0.6638	NPC470799
Remote Similarity	0.6638	NPC8022
Remote Similarity	0.6624	NPC193267
Remote Similarity	0.6624	NPC213530
Remote Similarity	0.6624	NPC17565
Remote Similarity	0.6608	NPC121772
Remote Similarity	0.6603	NPC25899
Remote Similarity	0.6583	NPC65277
Remote Similarity	0.6571	NPC141053
Remote Similarity	0.6564	NPC287437
Remote Similarity	0.6564	NPC187558
Remote Similarity	0.6562	NPC84853
Remote Similarity	0.6553	NPC162530
Remote Similarity	0.6537	NPC471736
Remote Similarity	0.6532	NPC224327
Remote Similarity	0.65	NPC284559
Remote Similarity	0.6496	NPC85273
Remote Similarity	0.6493	NPC79911
Remote Similarity	0.6481	NPC308392
Remote Similarity	0.6471	NPC473513
Remote Similarity	0.6468	NPC242923
Remote Similarity	0.645	NPC475774
Remote Similarity	0.6446	NPC130570
Remote Similarity	0.6445	NPC120798
Remote Similarity	0.6444	NPC173080
Remote Similarity	0.6442	NPC36168
Remote Similarity	0.6441	NPC471603
Remote Similarity	0.6432	NPC310118
Remote Similarity	0.6423	NPC21461
Remote Similarity	0.6422	NPC285558
Remote Similarity	0.6415	NPC177404
Remote Similarity	0.6387	NPC50511
Remote Similarity	0.6375	NPC471614
Remote Similarity	0.6364	NPC60621
Remote Similarity	0.6349	NPC250178
Remote Similarity	0.6349	NPC292958
Remote Similarity	0.6349	NPC308906
Remote Similarity	0.6344	NPC198673
Remote Similarity	0.6316	NPC115595
Remote Similarity	0.6314	NPC469589
Remote Similarity	0.6309	NPC200836
Remote Similarity	0.6307	NPC197141
Remote Similarity	0.6304	NPC26543
Remote Similarity	0.6301	NPC107160
Remote Similarity	0.6301	NPC110151
Remote Similarity	0.629	NPC260434
Remote Similarity	0.6288	NPC13880
Remote Similarity	0.6282	NPC16452
Remote Similarity	0.6282	NPC329708
Remote Similarity	0.6282	NPC476581
Remote Similarity	0.6282	NPC47059
Remote Similarity	0.6282	NPC165349
Remote Similarity	0.6282	NPC118832
Remote Similarity	0.6282	NPC264166
Remote Similarity	0.6282	NPC274291
Remote Similarity	0.6282	NPC36229
Remote Similarity	0.6277	NPC476167
Remote Similarity	0.6275	NPC472434
Remote Similarity	0.6271	NPC477111
Remote Similarity	0.6271	NPC476465
Remote Similarity	0.6256	NPC92111
Remote Similarity	0.6255	NPC472111
Remote Similarity	0.6245	NPC122436
Remote Similarity	0.624	NPC180504
Remote Similarity	0.6239	NPC296527
Remote Similarity	0.6239	NPC53144
Remote Similarity	0.6235	NPC477806
Remote Similarity	0.6235	NPC477795
Remote Similarity	0.6235	NPC477805
Remote Similarity	0.6235	NPC477796
Remote Similarity	0.6234	NPC202768
Remote Similarity	0.6234	NPC53069
Remote Similarity	0.6234	NPC192315
Remote Similarity	0.6234	NPC239954
Remote Similarity	0.6234	NPC296482
Remote Similarity	0.6234	NPC168911
Remote Similarity	0.623	NPC472061
Remote Similarity	0.622	NPC99891
Remote Similarity	0.6218	NPC290689
Remote Similarity	0.6217	NPC194967
Remote Similarity	0.6215	NPC24802
Remote Similarity	0.6213	NPC475070
Remote Similarity	0.6211	NPC76748
Remote Similarity	0.621	NPC315822
Remote Similarity	0.6207	NPC476582
Remote Similarity	0.6207	NPC4071
Remote Similarity	0.6207	NPC476578
Remote Similarity	0.6204	NPC216612
Remote Similarity	0.6201	NPC307963
Remote Similarity	0.6197	NPC211813
Remote Similarity	0.6196	NPC171393
Remote Similarity	0.6196	NPC295452
Remote Similarity	0.6194	NPC2497
Remote Similarity	0.6192	NPC208284
Remote Similarity	0.619	NPC295228
Remote Similarity	0.6186	NPC477113
Remote Similarity	0.6183	NPC53534
Remote Similarity	0.6182	NPC317054
Remote Similarity	0.6167	NPC230805
Remote Similarity	0.6167	NPC171409
Remote Similarity	0.6167	NPC96405
Remote Similarity	0.616	NPC475253
Remote Similarity	0.616	NPC313189
Remote Similarity	0.6157	NPC170114
Remote Similarity	0.6157	NPC477110
Remote Similarity	0.6154	NPC31930
Remote Similarity	0.6151	NPC5145
Remote Similarity	0.615	NPC314573
Remote Similarity	0.6147	NPC251090
Remote Similarity	0.6145	NPC472435
Remote Similarity	0.6141	NPC469592
Remote Similarity	0.6141	NPC471080
Remote Similarity	0.6133	NPC39092
Remote Similarity	0.6133	NPC284678
Remote Similarity	0.6123	NPC66083
Remote Similarity	0.6119	NPC164664
Remote Similarity	0.6116	NPC144114
Remote Similarity	0.6116	NPC470474
Remote Similarity	0.6116	NPC470549
Remote Similarity	0.6113	NPC322482
Remote Similarity	0.6111	NPC234197
Remote Similarity	0.6111	NPC477019
Remote Similarity	0.6111	NPC329793
Remote Similarity	0.6107	NPC469594
Remote Similarity	0.6104	NPC6215
Remote Similarity	0.61	NPC264176
Remote Similarity	0.61	NPC112206
Remote Similarity	0.61	NPC472098
Remote Similarity	0.61	NPC471891
Remote Similarity	0.61	NPC202605
Remote Similarity	0.61	NPC161801
Remote Similarity	0.6096	NPC476451
Remote Similarity	0.6092	NPC135549
Remote Similarity	0.6087	NPC133140
Remote Similarity	0.6087	NPC195268
Remote Similarity	0.6085	NPC111492
Remote Similarity	0.6083	NPC118511
Remote Similarity	0.6081	NPC288943
Remote Similarity	0.6078	NPC242209
Remote Similarity	0.6075	NPC472436
Remote Similarity	0.6075	NPC150447
Remote Similarity	0.6074	NPC250448
Remote Similarity	0.6071	NPC168486
Remote Similarity	0.6071	NPC222592
Remote Similarity	0.607	NPC72905
Remote Similarity	0.6067	NPC475910

Drug Structure

NPD1603 OpenBabel08211701082D 22 25 0 0 0 0 0 0 0 0999 V2000 1.5685 -5.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -5.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -4.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -4.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015460
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.11
ALogP	0.2874
MLogP	2.34
XLogP	2.191
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	76.85
RO5 Violation	0