NPASS drugs

Drug Information

Drug ID:	NPD7476
Drug Name:	YM-16151-4
Molecular Formula:	C30H37N3O9
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cc(ccc1OCCCCNCC(COc1ccccc1)O)N(=O)=O)C(=O)OC)C
Standard InCHI:	InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
Standard InCHIKey:	GQJFGCIETONRNJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7476

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	205
0.1-0.2	1031
0.2-0.3	3397
0.3-0.4	8567
0.4-0.5	4655
0.5-0.6	12269
0.6-0.7	758
0.7-0.8	8
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	0.779	NPC36836
Intermediate Similarity	0.779	NPC63370
Intermediate Similarity	0.7115	NPC214368
Intermediate Similarity	0.7074	NPC469722
Intermediate Similarity	0.7044	NPC474059
Intermediate Similarity	0.7035	NPC288305
Intermediate Similarity	0.7014	NPC87714
Intermediate Similarity	0.7009	NPC25961
Remote Similarity	0.6963	NPC477160
Remote Similarity	0.6957	NPC190945
Remote Similarity	0.6943	NPC139506
Remote Similarity	0.6943	NPC292143
Remote Similarity	0.6942	NPC471825
Remote Similarity	0.6884	NPC471561
Remote Similarity	0.6872	NPC314861
Remote Similarity	0.6869	NPC257266
Remote Similarity	0.6852	NPC197125
Remote Similarity	0.6842	NPC314948
Remote Similarity	0.6837	NPC257728
Remote Similarity	0.6835	NPC124658
Remote Similarity	0.6835	NPC227361
Remote Similarity	0.6832	NPC469831
Remote Similarity	0.6822	NPC195787
Remote Similarity	0.6822	NPC246140
Remote Similarity	0.682	NPC186569
Remote Similarity	0.682	NPC61731
Remote Similarity	0.6806	NPC153365
Remote Similarity	0.6802	NPC476069
Remote Similarity	0.6762	NPC478049
Remote Similarity	0.6761	NPC311357
Remote Similarity	0.6757	NPC256422
Remote Similarity	0.6756	NPC19175
Remote Similarity	0.6744	NPC477161
Remote Similarity	0.6743	NPC471532
Remote Similarity	0.6742	NPC195636
Remote Similarity	0.6728	NPC475133
Remote Similarity	0.6728	NPC85661
Remote Similarity	0.6716	NPC315631
Remote Similarity	0.6714	NPC472330
Remote Similarity	0.6714	NPC472329
Remote Similarity	0.6712	NPC477826
Remote Similarity	0.6712	NPC477827
Remote Similarity	0.6712	NPC316368
Remote Similarity	0.6712	NPC91234
Remote Similarity	0.6712	NPC284236
Remote Similarity	0.6698	NPC38961
Remote Similarity	0.6697	NPC471531
Remote Similarity	0.6697	NPC478048
Remote Similarity	0.6696	NPC128476
Remote Similarity	0.6682	NPC474077
Remote Similarity	0.6682	NPC46679
Remote Similarity	0.6682	NPC217903
Remote Similarity	0.6667	NPC314914
Remote Similarity	0.6667	NPC148124
Remote Similarity	0.6667	NPC477828
Remote Similarity	0.6667	NPC478047
Remote Similarity	0.6667	NPC328856
Remote Similarity	0.6667	NPC478046
Remote Similarity	0.6667	NPC180210
Remote Similarity	0.6667	NPC316405
Remote Similarity	0.6667	NPC321226
Remote Similarity	0.6651	NPC121510
Remote Similarity	0.6651	NPC473460
Remote Similarity	0.6651	NPC171882
Remote Similarity	0.6638	NPC17160
Remote Similarity	0.6638	NPC313720
Remote Similarity	0.6636	NPC119722
Remote Similarity	0.6636	NPC116178
Remote Similarity	0.6636	NPC127996
Remote Similarity	0.6635	NPC108847
Remote Similarity	0.6634	NPC469829
Remote Similarity	0.6623	NPC248903
Remote Similarity	0.6623	NPC473458
Remote Similarity	0.6622	NPC99724
Remote Similarity	0.662	NPC475147
Remote Similarity	0.6618	NPC469830
Remote Similarity	0.6599	NPC158900
Remote Similarity	0.6595	NPC318591
Remote Similarity	0.6595	NPC231163
Remote Similarity	0.6588	NPC230313
Remote Similarity	0.6582	NPC93653
Remote Similarity	0.6581	NPC301501
Remote Similarity	0.6579	NPC26928
Remote Similarity	0.6578	NPC170101
Remote Similarity	0.6578	NPC204546
Remote Similarity	0.6577	NPC189661
Remote Similarity	0.6577	NPC290227
Remote Similarity	0.6575	NPC477825
Remote Similarity	0.657	NPC262725
Remote Similarity	0.6568	NPC469452
Remote Similarity	0.6565	NPC223242
Remote Similarity	0.6562	NPC77777
Remote Similarity	0.656	NPC478075
Remote Similarity	0.6555	NPC283207
Remote Similarity	0.6555	NPC473008
Remote Similarity	0.6553	NPC469450
Remote Similarity	0.6548	NPC57105
Remote Similarity	0.6547	NPC240684
Remote Similarity	0.6547	NPC234772
Remote Similarity	0.6544	NPC473422
Remote Similarity	0.6542	NPC241263
Remote Similarity	0.6538	NPC314702
Remote Similarity	0.6537	NPC472163
Remote Similarity	0.6536	NPC141739
Remote Similarity	0.6536	NPC136112
Remote Similarity	0.6535	NPC231924
Remote Similarity	0.6532	NPC321166
Remote Similarity	0.6528	NPC1464
Remote Similarity	0.6526	NPC17760
Remote Similarity	0.6524	NPC22476
Remote Similarity	0.6524	NPC1820
Remote Similarity	0.6522	NPC313886
Remote Similarity	0.6517	NPC310894
Remote Similarity	0.6513	NPC329932
Remote Similarity	0.6513	NPC10875
Remote Similarity	0.6513	NPC10730
Remote Similarity	0.6511	NPC151171
Remote Similarity	0.6509	NPC139373
Remote Similarity	0.6509	NPC243626
Remote Similarity	0.6498	NPC469451
Remote Similarity	0.6497	NPC19023
Remote Similarity	0.6497	NPC231862
Remote Similarity	0.6496	NPC291173
Remote Similarity	0.6496	NPC154922
Remote Similarity	0.6495	NPC83019
Remote Similarity	0.6485	NPC120239
Remote Similarity	0.6484	NPC198160
Remote Similarity	0.6479	NPC308895
Remote Similarity	0.6476	NPC5630
Remote Similarity	0.6476	NPC469437
Remote Similarity	0.6473	NPC473562
Remote Similarity	0.6471	NPC9475
Remote Similarity	0.6468	NPC471778
Remote Similarity	0.6468	NPC131977
Remote Similarity	0.6465	NPC199737
Remote Similarity	0.6456	NPC309692
Remote Similarity	0.6456	NPC329816
Remote Similarity	0.6453	NPC95412
Remote Similarity	0.6453	NPC476220
Remote Similarity	0.6453	NPC160113
Remote Similarity	0.6452	NPC288759
Remote Similarity	0.6449	NPC204580
Remote Similarity	0.6445	NPC28510
Remote Similarity	0.6444	NPC126556
Remote Similarity	0.6442	NPC235194
Remote Similarity	0.6441	NPC326333
Remote Similarity	0.6441	NPC92235
Remote Similarity	0.6439	NPC474815
Remote Similarity	0.6438	NPC314946
Remote Similarity	0.6436	NPC126676
Remote Similarity	0.6436	NPC469671
Remote Similarity	0.6429	NPC113455
Remote Similarity	0.6429	NPC56635
Remote Similarity	0.6422	NPC129578
Remote Similarity	0.6419	NPC311054
Remote Similarity	0.6419	NPC234933
Remote Similarity	0.6419	NPC112752
Remote Similarity	0.6416	NPC313582
Remote Similarity	0.6411	NPC475566
Remote Similarity	0.6408	NPC283810
Remote Similarity	0.6407	NPC471513
Remote Similarity	0.6406	NPC136573
Remote Similarity	0.6406	NPC176371
Remote Similarity	0.6406	NPC232600
Remote Similarity	0.6404	NPC329830
Remote Similarity	0.64	NPC299582
Remote Similarity	0.6396	NPC14390
Remote Similarity	0.6396	NPC269449
Remote Similarity	0.6394	NPC97584
Remote Similarity	0.6393	NPC301292
Remote Similarity	0.6393	NPC313112
Remote Similarity	0.639	NPC186669
Remote Similarity	0.6388	NPC288110
Remote Similarity	0.6384	NPC326027
Remote Similarity	0.6376	NPC15987
Remote Similarity	0.6376	NPC475223
Remote Similarity	0.6376	NPC251071
Remote Similarity	0.6372	NPC470021
Remote Similarity	0.6372	NPC473837
Remote Similarity	0.6368	NPC475720
Remote Similarity	0.6368	NPC295479
Remote Similarity	0.6368	NPC474192
Remote Similarity	0.6368	NPC220241
Remote Similarity	0.6368	NPC475411
Remote Similarity	0.6368	NPC127362
Remote Similarity	0.6364	NPC477391
Remote Similarity	0.6364	NPC473007
Remote Similarity	0.6364	NPC315542
Remote Similarity	0.6364	NPC49184
Remote Similarity	0.636	NPC274268
Remote Similarity	0.6359	NPC476661
Remote Similarity	0.6356	NPC66191
Remote Similarity	0.6356	NPC314817
Remote Similarity	0.6356	NPC316297
Remote Similarity	0.6355	NPC83241
Remote Similarity	0.6355	NPC198205
Remote Similarity	0.6355	NPC21483
Remote Similarity	0.6354	NPC320242
Remote Similarity	0.6352	NPC477397
Remote Similarity	0.6347	NPC475448

Drug Structure

NPD7476 OpenBabel08211712022D 45 47 0 0 1 0 0 0 0 0999 V2000 -2.5439 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 -2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 1.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2399 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8480 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 3.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 3.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -1.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 31 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 26 2 0 0 0 0 19 32 1 0 0 0 0 20 27 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 29 35 2 0 0 0 0 29 39 1 0 0 0 0 30 36 2 0 0 0 0 30 40 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 33 37 2 0 0 0 0 33 38 2 0 0 0 0 34 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016578
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	583.25
ALogP	-0.911
MLogP	3.44
XLogP	5.266
HDA	7
HBD	3
Rotatable Bonds	23
TPSA	158.49
RO5 Violation	2