NPASS drugs

Drug Information

Drug ID:	NPD7256
Drug Name:	YM-430
Molecular Formula:	C29H35N3O8
Canonical SMILES:	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCCCNC[C@@H](COc1ccccc1)O)C
Standard InCHI:	InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3/t23-,27-/m0/s1
Standard InCHIKey:	HBXMSJLNXYLVTA-HOFKKMOUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7256

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	190
0.1-0.2	949
0.2-0.3	3279
0.3-0.4	8681
0.4-0.5	4513
0.5-0.6	12523
0.6-0.7	746
0.7-0.8	7
0.8-0.85	2
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	0.8057	NPC36836
Intermediate Similarity	0.8057	NPC63370
Intermediate Similarity	0.7241	NPC214368
Intermediate Similarity	0.7191	NPC190945
Intermediate Similarity	0.7085	NPC474059
Intermediate Similarity	0.7081	NPC477160
Intermediate Similarity	0.7077	NPC288305
Intermediate Similarity	0.7053	NPC87714
Intermediate Similarity	0.7	NPC314861
Remote Similarity	0.696	NPC469722
Remote Similarity	0.6934	NPC471532
Remote Similarity	0.6919	NPC471561
Remote Similarity	0.6887	NPC25961
Remote Similarity	0.6884	NPC471531
Remote Similarity	0.6875	NPC311357
Remote Similarity	0.6869	NPC469831
Remote Similarity	0.6857	NPC195787
Remote Similarity	0.6857	NPC246140
Remote Similarity	0.6857	NPC477161
Remote Similarity	0.6834	NPC469829
Remote Similarity	0.6816	NPC469830
Remote Similarity	0.6814	NPC471825
Remote Similarity	0.6806	NPC292143
Remote Similarity	0.6806	NPC158900
Remote Similarity	0.6806	NPC139506
Remote Similarity	0.6796	NPC204546
Remote Similarity	0.6796	NPC314948
Remote Similarity	0.678	NPC230313
Remote Similarity	0.6761	NPC475133
Remote Similarity	0.6751	NPC315631
Remote Similarity	0.6749	NPC473008
Remote Similarity	0.6745	NPC257266
Remote Similarity	0.673	NPC473422
Remote Similarity	0.6729	NPC197125
Remote Similarity	0.6716	NPC22476
Remote Similarity	0.6715	NPC478049
Remote Similarity	0.6714	NPC257728
Remote Similarity	0.6713	NPC227361
Remote Similarity	0.6713	NPC124658
Remote Similarity	0.67	NPC316405
Remote Similarity	0.6699	NPC243626
Remote Similarity	0.6698	NPC61731
Remote Similarity	0.6698	NPC186569
Remote Similarity	0.6683	NPC262725
Remote Similarity	0.6682	NPC153365
Remote Similarity	0.6682	NPC473460
Remote Similarity	0.6682	NPC476069
Remote Similarity	0.6667	NPC57105
Remote Similarity	0.6667	NPC284236
Remote Similarity	0.6667	NPC127996
Remote Similarity	0.6667	NPC119722
Remote Similarity	0.6667	NPC108847
Remote Similarity	0.6667	NPC316368
Remote Similarity	0.6667	NPC472329
Remote Similarity	0.6667	NPC472330
Remote Similarity	0.6651	NPC478048
Remote Similarity	0.6651	NPC475147
Remote Similarity	0.665	NPC472163
Remote Similarity	0.6637	NPC19175
Remote Similarity	0.6636	NPC256422
Remote Similarity	0.6634	NPC313886
Remote Similarity	0.6632	NPC10875
Remote Similarity	0.6632	NPC10730
Remote Similarity	0.6632	NPC56635
Remote Similarity	0.663	NPC231163
Remote Similarity	0.663	NPC318591
Remote Similarity	0.6622	NPC148124
Remote Similarity	0.6621	NPC478046
Remote Similarity	0.6621	NPC478047
Remote Similarity	0.6621	NPC180210
Remote Similarity	0.6621	NPC314914
Remote Similarity	0.6621	NPC195636
Remote Similarity	0.6621	NPC321226
Remote Similarity	0.6621	NPC328856
Remote Similarity	0.6615	NPC231862
Remote Similarity	0.6615	NPC93653
Remote Similarity	0.6609	NPC301501
Remote Similarity	0.6606	NPC189661
Remote Similarity	0.6605	NPC85661
Remote Similarity	0.66	NPC283810
Remote Similarity	0.6594	NPC313720
Remote Similarity	0.6594	NPC17160
Remote Similarity	0.6593	NPC223242
Remote Similarity	0.6591	NPC77777
Remote Similarity	0.659	NPC91234
Remote Similarity	0.6589	NPC478075
Remote Similarity	0.6578	NPC248903
Remote Similarity	0.6577	NPC128476
Remote Similarity	0.6577	NPC99724
Remote Similarity	0.6573	NPC38961
Remote Similarity	0.6571	NPC136112
Remote Similarity	0.6571	NPC141739
Remote Similarity	0.6571	NPC320242
Remote Similarity	0.6564	NPC127362
Remote Similarity	0.656	NPC217903
Remote Similarity	0.6559	NPC17760
Remote Similarity	0.6558	NPC46679
Remote Similarity	0.6557	NPC474077
Remote Similarity	0.6557	NPC1464
Remote Similarity	0.6555	NPC470021
Remote Similarity	0.6552	NPC315542
Remote Similarity	0.6552	NPC473007
Remote Similarity	0.6544	NPC326333
Remote Similarity	0.6535	NPC139373
Remote Similarity	0.6533	NPC26928
Remote Similarity	0.6532	NPC170101
Remote Similarity	0.6528	NPC171882
Remote Similarity	0.6528	NPC121510
Remote Similarity	0.6524	NPC469452
Remote Similarity	0.6517	NPC85613
Remote Similarity	0.6514	NPC477827
Remote Similarity	0.6514	NPC116178
Remote Similarity	0.6514	NPC477826
Remote Similarity	0.6513	NPC299582
Remote Similarity	0.6509	NPC469450
Remote Similarity	0.6507	NPC470023
Remote Similarity	0.6505	NPC5630
Remote Similarity	0.6505	NPC283207
Remote Similarity	0.6502	NPC473562
Remote Similarity	0.6485	NPC329816
Remote Similarity	0.6484	NPC326027
Remote Similarity	0.6482	NPC95412
Remote Similarity	0.6473	NPC28510
Remote Similarity	0.6473	NPC203628
Remote Similarity	0.6471	NPC477828
Remote Similarity	0.6471	NPC126556
Remote Similarity	0.6471	NPC235194
Remote Similarity	0.6471	NPC229234
Remote Similarity	0.6468	NPC329932
Remote Similarity	0.6464	NPC470441
Remote Similarity	0.6457	NPC274268
Remote Similarity	0.6455	NPC290227
Remote Similarity	0.6453	NPC469451
Remote Similarity	0.6452	NPC282578
Remote Similarity	0.645	NPC154922
Remote Similarity	0.6447	NPC470971
Remote Similarity	0.6445	NPC311054
Remote Similarity	0.6445	NPC112752
Remote Similarity	0.6445	NPC100863
Remote Similarity	0.6444	NPC247018
Remote Similarity	0.6444	NPC97870
Remote Similarity	0.6444	NPC307123
Remote Similarity	0.6442	NPC473004
Remote Similarity	0.6439	NPC475566
Remote Similarity	0.6436	NPC132771
Remote Similarity	0.6432	NPC232600
Remote Similarity	0.6432	NPC136573
Remote Similarity	0.6432	NPC176371
Remote Similarity	0.6432	NPC473458
Remote Similarity	0.6432	NPC73280
Remote Similarity	0.6429	NPC196708
Remote Similarity	0.6429	NPC308895
Remote Similarity	0.6425	NPC240684
Remote Similarity	0.6425	NPC234772
Remote Similarity	0.6422	NPC97584
Remote Similarity	0.6422	NPC269449
Remote Similarity	0.6422	NPC131977
Remote Similarity	0.6419	NPC14339
Remote Similarity	0.6419	NPC268077
Remote Similarity	0.6418	NPC186669
Remote Similarity	0.6416	NPC231924
Remote Similarity	0.6415	NPC241263
Remote Similarity	0.6414	NPC474858
Remote Similarity	0.6409	NPC321166
Remote Similarity	0.6402	NPC475223
Remote Similarity	0.6395	NPC151171
Remote Similarity	0.6394	NPC1820
Remote Similarity	0.6392	NPC301163
Remote Similarity	0.639	NPC49184
Remote Similarity	0.639	NPC477391
Remote Similarity	0.6383	NPC9373
Remote Similarity	0.6383	NPC313414
Remote Similarity	0.6383	NPC113455
Remote Similarity	0.6382	NPC83241
Remote Similarity	0.6382	NPC310894
Remote Similarity	0.6381	NPC198205
Remote Similarity	0.6381	NPC21483
Remote Similarity	0.638	NPC66191
Remote Similarity	0.638	NPC316297
Remote Similarity	0.638	NPC314817
Remote Similarity	0.6379	NPC291173
Remote Similarity	0.6377	NPC477998
Remote Similarity	0.6377	NPC230098
Remote Similarity	0.6376	NPC477825
Remote Similarity	0.6373	NPC212699
Remote Similarity	0.6373	NPC207675
Remote Similarity	0.6372	NPC475448
Remote Similarity	0.6372	NPC246983
Remote Similarity	0.6372	NPC207971
Remote Similarity	0.6368	NPC83019
Remote Similarity	0.6368	NPC8467
Remote Similarity	0.6359	NPC319645
Remote Similarity	0.6359	NPC198160
Remote Similarity	0.6359	NPC320064
Remote Similarity	0.6359	NPC19023
Remote Similarity	0.6359	NPC291759
Remote Similarity	0.6355	NPC5167
Remote Similarity	0.6355	NPC469732
Remote Similarity	0.6354	NPC470392
Remote Similarity	0.6352	NPC314702

Drug Structure

NPD7256 OpenBabel08211711362D 43 45 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 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 1.7321 -3.0000 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 6.9282 2.0000 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 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 0.8660 1.5000 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 6.0622 1.5000 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 1.7321 5.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 -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 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 3.4641 3.0000 0.0000 C 0 0 1 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 -0.0000 -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 1 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 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 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 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 3.4641 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 38 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 30 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 20 26 2 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 23 17 1 6 0 0 0 23 33 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 21 1 1 0 0 0 28 34 2 0 0 0 0 28 38 1 0 0 0 0 29 35 2 0 0 0 0 29 39 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 32 36 2 0 0 0 0 32 37 2 0 0 0 0 33 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010738
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	553.24
ALogP	-0.8592
MLogP	3.44
XLogP	5.921
HDA	7
HBD	3
Rotatable Bonds	21
TPSA	149.26
RO5 Violation	2