NPASS drugs

Drug Information

Drug ID:	NPD8263
Drug Name:	YM-17E
Molecular Formula:	C40H56N6O2
Canonical SMILES:	CN(c1ccc(cc1)NC(=O)N(C1CCCCCC1)Cc1cccc(c1)CN(C(=O)Nc1ccc(cc1)N(C)C)C1CCCCCC1)C
Standard InCHI:	InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)
Standard InCHIKey:	LZQSLXDZJBXHRS-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8263

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	331
0.1-0.2	2576
0.2-0.3	11836
0.3-0.4	11224
0.4-0.5	3666
0.5-0.6	1145
0.6-0.7	106
0.7-0.8	6
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	0.7383	NPC109787
Intermediate Similarity	0.7339	NPC291610
Intermediate Similarity	0.7319	NPC252794
Intermediate Similarity	0.7143	NPC145754
Intermediate Similarity	0.7115	NPC276085
Intermediate Similarity	0.7051	NPC222029
Remote Similarity	0.6948	NPC66936
Remote Similarity	0.6933	NPC242269
Remote Similarity	0.6912	NPC313449
Remote Similarity	0.6835	NPC475915
Remote Similarity	0.6794	NPC434
Remote Similarity	0.6794	NPC79618
Remote Similarity	0.6779	NPC469560
Remote Similarity	0.6667	NPC473329
Remote Similarity	0.6644	NPC471123
Remote Similarity	0.6643	NPC316582
Remote Similarity	0.6619	NPC228515
Remote Similarity	0.6617	NPC302790
Remote Similarity	0.6594	NPC313673
Remote Similarity	0.6582	NPC117032
Remote Similarity	0.6533	NPC267508
Remote Similarity	0.651	NPC162417
Remote Similarity	0.651	NPC316104
Remote Similarity	0.6496	NPC187036
Remote Similarity	0.6489	NPC474430
Remote Similarity	0.6454	NPC226143
Remote Similarity	0.6453	NPC256288
Remote Similarity	0.6442	NPC68650
Remote Similarity	0.6429	NPC192209
Remote Similarity	0.6416	NPC2933
Remote Similarity	0.6405	NPC130251
Remote Similarity	0.6403	NPC288232
Remote Similarity	0.64	NPC229484
Remote Similarity	0.6393	NPC229477
Remote Similarity	0.6379	NPC259626
Remote Similarity	0.6379	NPC307396
Remote Similarity	0.6377	NPC296163
Remote Similarity	0.6377	NPC314141
Remote Similarity	0.6376	NPC476687
Remote Similarity	0.6376	NPC476685
Remote Similarity	0.6376	NPC476689
Remote Similarity	0.6364	NPC292675
Remote Similarity	0.6364	NPC301760
Remote Similarity	0.6357	NPC125416
Remote Similarity	0.6351	NPC9856
Remote Similarity	0.6343	NPC473615
Remote Similarity	0.6329	NPC212799
Remote Similarity	0.6328	NPC329430
Remote Similarity	0.6316	NPC325599
Remote Similarity	0.6312	NPC206592
Remote Similarity	0.6292	NPC276430
Remote Similarity	0.627	NPC191444
Remote Similarity	0.6258	NPC186284
Remote Similarity	0.6258	NPC22082
Remote Similarity	0.625	NPC257490
Remote Similarity	0.625	NPC103292
Remote Similarity	0.6242	NPC311330
Remote Similarity	0.624	NPC111233
Remote Similarity	0.6234	NPC83214
Remote Similarity	0.6233	NPC192533
Remote Similarity	0.623	NPC134825
Remote Similarity	0.6226	NPC254798
Remote Similarity	0.622	NPC104345
Remote Similarity	0.622	NPC470926
Remote Similarity	0.6216	NPC476950
Remote Similarity	0.6207	NPC268534
Remote Similarity	0.6205	NPC469741
Remote Similarity	0.619	NPC176858
Remote Similarity	0.6181	NPC279385
Remote Similarity	0.6181	NPC179605
Remote Similarity	0.6181	NPC112373
Remote Similarity	0.6181	NPC258531
Remote Similarity	0.6181	NPC161956
Remote Similarity	0.6179	NPC169016
Remote Similarity	0.6165	NPC239854
Remote Similarity	0.6164	NPC264589
Remote Similarity	0.6159	NPC53044
Remote Similarity	0.6154	NPC63047
Remote Similarity	0.6154	NPC471164
Remote Similarity	0.6154	NPC475248
Remote Similarity	0.6149	NPC318086
Remote Similarity	0.614	NPC285622
Remote Similarity	0.6136	NPC75496
Remote Similarity	0.6111	NPC177684
Remote Similarity	0.6111	NPC291962
Remote Similarity	0.6105	NPC475097
Remote Similarity	0.6098	NPC476297
Remote Similarity	0.6098	NPC476219
Remote Similarity	0.6093	NPC126458
Remote Similarity	0.6082	NPC355
Remote Similarity	0.6076	NPC469537
Remote Similarity	0.6067	NPC328590
Remote Similarity	0.6067	NPC209389
Remote Similarity	0.6062	NPC470440
Remote Similarity	0.6062	NPC469735
Remote Similarity	0.6051	NPC2823
Remote Similarity	0.6047	NPC473743
Remote Similarity	0.6042	NPC264580
Remote Similarity	0.604	NPC250476
Remote Similarity	0.604	NPC322433
Remote Similarity	0.6039	NPC300299
Remote Similarity	0.6034	NPC14849
Remote Similarity	0.6029	NPC473418
Remote Similarity	0.6029	NPC474695
Remote Similarity	0.6026	NPC472245
Remote Similarity	0.6025	NPC469740
Remote Similarity	0.6013	NPC475450
Remote Similarity	0.6012	NPC99632
Remote Similarity	0.6012	NPC176983
Remote Similarity	0.6012	NPC282339
Remote Similarity	0.6	NPC469330
Remote Similarity	0.6	NPC469949
Remote Similarity	0.5988	NPC471122
Remote Similarity	0.5988	NPC21605
Remote Similarity	0.5987	NPC231382
Remote Similarity	0.5986	NPC246904
Remote Similarity	0.5984	NPC30445
Remote Similarity	0.5978	NPC17273
Remote Similarity	0.5978	NPC135601
Remote Similarity	0.5978	NPC141612
Remote Similarity	0.5975	NPC473868
Remote Similarity	0.5975	NPC63157
Remote Similarity	0.5974	NPC473930
Remote Similarity	0.597	NPC326792
Remote Similarity	0.5968	NPC119677
Remote Similarity	0.5967	NPC128582
Remote Similarity	0.5962	NPC287358
Remote Similarity	0.5954	NPC108339
Remote Similarity	0.5952	NPC309531
Remote Similarity	0.5952	NPC472102
Remote Similarity	0.5942	NPC20322
Remote Similarity	0.5941	NPC471124
Remote Similarity	0.5939	NPC295021
Remote Similarity	0.5928	NPC61013
Remote Similarity	0.5928	NPC123241
Remote Similarity	0.5923	NPC108800
Remote Similarity	0.5921	NPC473417
Remote Similarity	0.592	NPC248862
Remote Similarity	0.592	NPC328611
Remote Similarity	0.5915	NPC33421
Remote Similarity	0.5915	NPC475763
Remote Similarity	0.5915	NPC57051
Remote Similarity	0.5912	NPC313362
Remote Similarity	0.5909	NPC182057
Remote Similarity	0.5909	NPC131450
Remote Similarity	0.5909	NPC147298
Remote Similarity	0.5909	NPC471319
Remote Similarity	0.5909	NPC471320
Remote Similarity	0.5906	NPC262295
Remote Similarity	0.5906	NPC214960
Remote Similarity	0.5906	NPC279527
Remote Similarity	0.5899	NPC164802
Remote Similarity	0.5894	NPC478079
Remote Similarity	0.5893	NPC475990
Remote Similarity	0.5893	NPC474880
Remote Similarity	0.5893	NPC221786
Remote Similarity	0.5886	NPC315051
Remote Similarity	0.5882	NPC473587
Remote Similarity	0.5878	NPC39818
Remote Similarity	0.5876	NPC286994
Remote Similarity	0.5871	NPC313352
Remote Similarity	0.587	NPC473498
Remote Similarity	0.5867	NPC470343
Remote Similarity	0.5867	NPC472244
Remote Similarity	0.5867	NPC79698
Remote Similarity	0.5867	NPC122718
Remote Similarity	0.5864	NPC204141
Remote Similarity	0.5862	NPC161861
Remote Similarity	0.5858	NPC229173
Remote Similarity	0.5858	NPC248117
Remote Similarity	0.5858	NPC225319
Remote Similarity	0.5855	NPC150863
Remote Similarity	0.5855	NPC111428
Remote Similarity	0.5849	NPC88097
Remote Similarity	0.5844	NPC475428
Remote Similarity	0.5843	NPC200214
Remote Similarity	0.5839	NPC136002
Remote Similarity	0.5839	NPC254698
Remote Similarity	0.5839	NPC275467
Remote Similarity	0.5833	NPC469428
Remote Similarity	0.5833	NPC473573
Remote Similarity	0.5824	NPC289776
Remote Similarity	0.5824	NPC191863
Remote Similarity	0.5824	NPC133470
Remote Similarity	0.5824	NPC286871
Remote Similarity	0.5824	NPC293458
Remote Similarity	0.5823	NPC314102
Remote Similarity	0.5823	NPC251722
Remote Similarity	0.5822	NPC220698
Remote Similarity	0.5821	NPC317642
Remote Similarity	0.582	NPC12857
Remote Similarity	0.5818	NPC243756
Remote Similarity	0.5818	NPC154602
Remote Similarity	0.5817	NPC314431
Remote Similarity	0.5817	NPC473762
Remote Similarity	0.5817	NPC280807
Remote Similarity	0.5814	NPC173991
Remote Similarity	0.5813	NPC238499
Remote Similarity	0.5813	NPC2949
Remote Similarity	0.5813	NPC59084

Drug Structure

NPD8263 OpenBabel08211713002D 50 54 0 0 0 0 0 0 0 0999 V2000 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 1.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -2.4088 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 -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 -1.8068 2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 -2.5981 0.5000 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 -0.0000 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 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 -1.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -6.9282 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 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 1.7321 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 2 0 0 0 0 16 37 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 33 2 0 0 0 0 21 25 2 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 34 2 0 0 0 0 23 27 2 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 25 35 1 0 0 0 0 26 36 2 0 0 0 0 27 36 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 41 1 0 0 0 0 39 45 1 0 0 0 0 39 47 2 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 40 48 2 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010733
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	652.45
ALogP	-4.3534
MLogP	4.98
XLogP	9.605
HDA	8
HBD	2
Rotatable Bonds	18
TPSA	71.16
RO5 Violation	2