NPASS drugs

Drug Information

Drug ID:	NPD1621
Drug Name:	YM-934
Molecular Formula:	C15H15N3O4
Canonical SMILES:	O=N(=O)c1ccc2c(c1)N(CC(O2)(C)C)c1ccccn1=O
Standard InCHI:	InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3
Standard InCHIKey:	GOTJEXSHEQBBSV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1621

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	635
0.1-0.2	10734
0.2-0.3	3614
0.3-0.4	11525
0.4-0.5	2991
0.5-0.6	1212
0.6-0.7	174
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	0.715	NPC476518
Intermediate Similarity	0.7113	NPC121658
Intermediate Similarity	0.7113	NPC14651
Intermediate Similarity	0.71	NPC20249
Intermediate Similarity	0.7035	NPC266551
Remote Similarity	0.6866	NPC161887
Remote Similarity	0.6866	NPC219963
Remote Similarity	0.6842	NPC267928
Remote Similarity	0.6822	NPC323345
Remote Similarity	0.6822	NPC470164
Remote Similarity	0.6818	NPC111624
Remote Similarity	0.68	NPC103687
Remote Similarity	0.68	NPC132631
Remote Similarity	0.6723	NPC56271
Remote Similarity	0.6718	NPC177404
Remote Similarity	0.6699	NPC226202
Remote Similarity	0.6699	NPC74382
Remote Similarity	0.6699	NPC206251
Remote Similarity	0.6698	NPC47059
Remote Similarity	0.6698	NPC165349
Remote Similarity	0.6698	NPC118832
Remote Similarity	0.6698	NPC329708
Remote Similarity	0.6698	NPC264166
Remote Similarity	0.6698	NPC274291
Remote Similarity	0.6652	NPC30540
Remote Similarity	0.6618	NPC118776
Remote Similarity	0.6618	NPC470474
Remote Similarity	0.6587	NPC472289
Remote Similarity	0.6548	NPC48192
Remote Similarity	0.6542	NPC287437
Remote Similarity	0.6532	NPC162530
Remote Similarity	0.6518	NPC473513
Remote Similarity	0.6515	NPC118511
Remote Similarity	0.65	NPC1527
Remote Similarity	0.6497	NPC25899
Remote Similarity	0.6482	NPC471178
Remote Similarity	0.6473	NPC284559
Remote Similarity	0.6471	NPC290689
Remote Similarity	0.6465	NPC476578
Remote Similarity	0.6465	NPC124542
Remote Similarity	0.6465	NPC59779
Remote Similarity	0.6465	NPC476582
Remote Similarity	0.6465	NPC4071
Remote Similarity	0.6465	NPC471177
Remote Similarity	0.6457	NPC476287
Remote Similarity	0.6455	NPC477111
Remote Similarity	0.6455	NPC287208
Remote Similarity	0.6435	NPC19872
Remote Similarity	0.6429	NPC224327
Remote Similarity	0.6429	NPC110741
Remote Similarity	0.6429	NPC315257
Remote Similarity	0.6422	NPC475774
Remote Similarity	0.6422	NPC245816
Remote Similarity	0.6422	NPC476138
Remote Similarity	0.6416	NPC173080
Remote Similarity	0.6415	NPC195268
Remote Similarity	0.6415	NPC133140
Remote Similarity	0.6414	NPC285635
Remote Similarity	0.6414	NPC471614
Remote Similarity	0.6402	NPC316756
Remote Similarity	0.6398	NPC134079
Remote Similarity	0.6393	NPC476581
Remote Similarity	0.6393	NPC36229
Remote Similarity	0.6393	NPC16452
Remote Similarity	0.6376	NPC216612
Remote Similarity	0.6368	NPC92111
Remote Similarity	0.6364	NPC477113
Remote Similarity	0.6356	NPC470017
Remote Similarity	0.6351	NPC230805
Remote Similarity	0.6351	NPC296527
Remote Similarity	0.6329	NPC168486
Remote Similarity	0.6329	NPC470022
Remote Similarity	0.6329	NPC222592
Remote Similarity	0.6321	NPC220523
Remote Similarity	0.6321	NPC76748
Remote Similarity	0.6316	NPC17565
Remote Similarity	0.6308	NPC307963
Remote Similarity	0.6306	NPC476465
Remote Similarity	0.6306	NPC82548
Remote Similarity	0.6305	NPC314940
Remote Similarity	0.6305	NPC164664
Remote Similarity	0.6305	NPC473764
Remote Similarity	0.6295	NPC242923
Remote Similarity	0.6292	NPC72905
Remote Similarity	0.6284	NPC315957
Remote Similarity	0.6284	NPC176538
Remote Similarity	0.628	NPC472168
Remote Similarity	0.6278	NPC185782
Remote Similarity	0.6277	NPC130570
Remote Similarity	0.6277	NPC65277
Remote Similarity	0.6275	NPC258773
Remote Similarity	0.6272	NPC197141
Remote Similarity	0.6261	NPC313189
Remote Similarity	0.6256	NPC274982
Remote Similarity	0.6256	NPC31930
Remote Similarity	0.6255	NPC160666
Remote Similarity	0.6245	NPC24802
Remote Similarity	0.6245	NPC137353
Remote Similarity	0.6244	NPC26872
Remote Similarity	0.6237	NPC174421
Remote Similarity	0.6233	NPC289786
Remote Similarity	0.6233	NPC84853
Remote Similarity	0.6231	NPC26850
Remote Similarity	0.6226	NPC66083
Remote Similarity	0.622	NPC144114
Remote Similarity	0.621	NPC477019
Remote Similarity	0.6203	NPC141053
Remote Similarity	0.6198	NPC142385
Remote Similarity	0.6195	NPC112206
Remote Similarity	0.6195	NPC252590
Remote Similarity	0.6195	NPC26679
Remote Similarity	0.6195	NPC296482
Remote Similarity	0.6195	NPC202605
Remote Similarity	0.6195	NPC202768
Remote Similarity	0.6195	NPC53069
Remote Similarity	0.6188	NPC135549
Remote Similarity	0.6184	NPC477110
Remote Similarity	0.6184	NPC288943
Remote Similarity	0.6182	NPC470586
Remote Similarity	0.6176	NPC278874
Remote Similarity	0.6175	NPC251090
Remote Similarity	0.617	NPC314954
Remote Similarity	0.6146	NPC318935
Remote Similarity	0.6143	NPC472111
Remote Similarity	0.6138	NPC472066
Remote Similarity	0.6138	NPC472067
Remote Similarity	0.6138	NPC472031
Remote Similarity	0.6136	NPC329793
Remote Similarity	0.6136	NPC234197
Remote Similarity	0.6135	NPC95898
Remote Similarity	0.6133	NPC174672
Remote Similarity	0.6132	NPC42591
Remote Similarity	0.6123	NPC96405
Remote Similarity	0.6123	NPC471603
Remote Similarity	0.6123	NPC171409
Remote Similarity	0.6122	NPC472068
Remote Similarity	0.6117	NPC476686
Remote Similarity	0.6117	NPC476688
Remote Similarity	0.6117	NPC105758
Remote Similarity	0.6116	NPC193238
Remote Similarity	0.6114	NPC8022
Remote Similarity	0.6114	NPC288349
Remote Similarity	0.6114	NPC470799
Remote Similarity	0.6108	NPC97367
Remote Similarity	0.6104	NPC308906
Remote Similarity	0.6102	NPC315822
Remote Similarity	0.6092	NPC101543
Remote Similarity	0.6092	NPC469554
Remote Similarity	0.6091	NPC187558
Remote Similarity	0.6087	NPC208060
Remote Similarity	0.6081	NPC470678
Remote Similarity	0.6079	NPC208284
Remote Similarity	0.6067	NPC180504
Remote Similarity	0.6066	NPC477795
Remote Similarity	0.6066	NPC477891
Remote Similarity	0.6066	NPC477796
Remote Similarity	0.6066	NPC477805
Remote Similarity	0.6066	NPC477806
Remote Similarity	0.6063	NPC121772
Remote Similarity	0.6062	NPC174758
Remote Similarity	0.6062	NPC476462
Remote Similarity	0.6059	NPC257851
Remote Similarity	0.6059	NPC224632
Remote Similarity	0.6036	NPC232727
Remote Similarity	0.6035	NPC123976
Remote Similarity	0.6035	NPC167860
Remote Similarity	0.6029	NPC263439
Remote Similarity	0.6027	NPC285558
Remote Similarity	0.6027	NPC13880
Remote Similarity	0.6027	NPC473053
Remote Similarity	0.6021	NPC328029
Remote Similarity	0.6019	NPC44161
Remote Similarity	0.6018	NPC308392
Remote Similarity	0.6009	NPC329541
Remote Similarity	0.6009	NPC198673
Remote Similarity	0.6	NPC283152
Remote Similarity	0.6	NPC260601
Remote Similarity	0.6	NPC322482
Remote Similarity	0.6	NPC151489
Remote Similarity	0.5992	NPC161801
Remote Similarity	0.5992	NPC187145
Remote Similarity	0.5991	NPC469589
Remote Similarity	0.5991	NPC473822
Remote Similarity	0.5983	NPC201508
Remote Similarity	0.5983	NPC472098
Remote Similarity	0.5981	NPC312872
Remote Similarity	0.5976	NPC472434
Remote Similarity	0.5966	NPC213530
Remote Similarity	0.5966	NPC193267
Remote Similarity	0.5966	NPC292958
Remote Similarity	0.5962	NPC176127
Remote Similarity	0.5957	NPC266931
Remote Similarity	0.5952	NPC224764
Remote Similarity	0.5952	NPC203754
Remote Similarity	0.5952	NPC150048
Remote Similarity	0.5951	NPC473057
Remote Similarity	0.5949	NPC470018
Remote Similarity	0.5947	NPC18348
Remote Similarity	0.5934	NPC255800
Remote Similarity	0.5934	NPC96584

Drug Structure

NPD1621 OpenBabel08211701082D 22 24 0 0 0 0 0 0 0 0999 V2000 1.5731 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 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 4.3301 1.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -0.0000 1.0000 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 -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 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 8 1 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 22 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004864
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.11
ALogP	1.1016
MLogP	2.34
XLogP	3.07
HDA	1
HBD	0
Rotatable Bonds	5
TPSA	81.07
RO5 Violation	0