NPASS drugs

Drug Information

Drug ID:	NPD7891
Drug Name:	Z-6568
Molecular Formula:	C34H46N4O9
Canonical SMILES:	CCOC(=O)C1=C(CN(CC(NCC(COc2ccccc2OC)O)(C)C)C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCC)C
Standard InCHI:	InChI=1S/C34H46N4O9/c1-8-45-32(40)29-22(3)36-26(31(33(41)46-9-2)30(29)23-13-12-14-24(17-23)38(42)43)19-37(6)21-34(4,5)35-18-25(39)20-47-28-16-11-10-15-27(28)44-7/h10-17,25,30,35-36,39H,8-9,18-21H2,1-7H3
Standard InCHIKey:	FCIFTJJAUMNBNF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7891

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	210
0.1-0.2	1081
0.2-0.3	3813
0.3-0.4	8726
0.4-0.5	4711
0.5-0.6	11696
0.6-0.7	646
0.7-0.8	7
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	0.776	NPC63370
Intermediate Similarity	0.776	NPC36836
Intermediate Similarity	0.7358	NPC471532
Intermediate Similarity	0.7302	NPC471531
Intermediate Similarity	0.7264	NPC471561
Intermediate Similarity	0.7156	NPC473422
Intermediate Similarity	0.7028	NPC473460
Remote Similarity	0.6981	NPC311357
Remote Similarity	0.6934	NPC214368
Remote Similarity	0.6845	NPC190945
Remote Similarity	0.6838	NPC469722
Remote Similarity	0.6837	NPC87714
Remote Similarity	0.6789	NPC475133
Remote Similarity	0.6765	NPC288305
Remote Similarity	0.6751	NPC158900
Remote Similarity	0.6742	NPC227361
Remote Similarity	0.6742	NPC124658
Remote Similarity	0.6712	NPC477160
Remote Similarity	0.6711	NPC476069
Remote Similarity	0.6699	NPC474059
Remote Similarity	0.6697	NPC119722
Remote Similarity	0.6682	NPC475147
Remote Similarity	0.6667	NPC315542
Remote Similarity	0.6667	NPC19175
Remote Similarity	0.6667	NPC256422
Remote Similarity	0.6652	NPC186569
Remote Similarity	0.6652	NPC195636
Remote Similarity	0.6652	NPC148124
Remote Similarity	0.6652	NPC61731
Remote Similarity	0.6651	NPC242728
Remote Similarity	0.6651	NPC246140
Remote Similarity	0.6651	NPC195787
Remote Similarity	0.6634	NPC85613
Remote Similarity	0.6634	NPC283810
Remote Similarity	0.6624	NPC17160
Remote Similarity	0.6624	NPC313720
Remote Similarity	0.6624	NPC154922
Remote Similarity	0.6619	NPC174122
Remote Similarity	0.6619	NPC64140
Remote Similarity	0.6618	NPC473562
Remote Similarity	0.6609	NPC248903
Remote Similarity	0.6608	NPC128476
Remote Similarity	0.6608	NPC99724
Remote Similarity	0.6604	NPC471825
Remote Similarity	0.6602	NPC329816
Remote Similarity	0.66	NPC314861
Remote Similarity	0.6594	NPC231924
Remote Similarity	0.6587	NPC138083
Remote Similarity	0.6587	NPC229234
Remote Similarity	0.6577	NPC326333
Remote Similarity	0.6571	NPC234069
Remote Similarity	0.657	NPC469831
Remote Similarity	0.6565	NPC26928
Remote Similarity	0.6561	NPC85661
Remote Similarity	0.6555	NPC475566
Remote Similarity	0.6555	NPC276120
Remote Similarity	0.6555	NPC113455
Remote Similarity	0.6547	NPC91234
Remote Similarity	0.6542	NPC149962
Remote Similarity	0.6542	NPC120239
Remote Similarity	0.6538	NPC469829
Remote Similarity	0.6535	NPC329717
Remote Similarity	0.6535	NPC474858
Remote Similarity	0.6532	NPC25961
Remote Similarity	0.653	NPC38961
Remote Similarity	0.6528	NPC123859
Remote Similarity	0.6524	NPC469830
Remote Similarity	0.652	NPC164608
Remote Similarity	0.6518	NPC326027
Remote Similarity	0.6516	NPC46679
Remote Similarity	0.6512	NPC144314
Remote Similarity	0.6511	NPC160113
Remote Similarity	0.6511	NPC476220
Remote Similarity	0.6509	NPC22476
Remote Similarity	0.6504	NPC126556
Remote Similarity	0.65	NPC477161
Remote Similarity	0.6498	NPC301501
Remote Similarity	0.6498	NPC151171
Remote Similarity	0.6497	NPC56635
Remote Similarity	0.6494	NPC329480
Remote Similarity	0.6494	NPC476436
Remote Similarity	0.6493	NPC230098
Remote Similarity	0.6493	NPC316405
Remote Similarity	0.6489	NPC314817
Remote Similarity	0.6489	NPC316297
Remote Similarity	0.6489	NPC66191
Remote Similarity	0.6486	NPC121510
Remote Similarity	0.6486	NPC171882
Remote Similarity	0.6481	NPC223242
Remote Similarity	0.6481	NPC50548
Remote Similarity	0.6474	NPC204546
Remote Similarity	0.6473	NPC32064
Remote Similarity	0.6473	NPC477827
Remote Similarity	0.6473	NPC127996
Remote Similarity	0.6473	NPC477826
Remote Similarity	0.6471	NPC257266
Remote Similarity	0.6471	NPC248670
Remote Similarity	0.6471	NPC473748
Remote Similarity	0.6462	NPC473008
Remote Similarity	0.6459	NPC471847
Remote Similarity	0.6459	NPC18633
Remote Similarity	0.6457	NPC197125
Remote Similarity	0.6457	NPC269449
Remote Similarity	0.6456	NPC329992
Remote Similarity	0.6455	NPC268077
Remote Similarity	0.6453	NPC196091
Remote Similarity	0.6441	NPC257728
Remote Similarity	0.6435	NPC314948
Remote Similarity	0.6432	NPC477828
Remote Similarity	0.6426	NPC476429
Remote Similarity	0.6426	NPC139373
Remote Similarity	0.6419	NPC230313
Remote Similarity	0.6418	NPC292143
Remote Similarity	0.6418	NPC139506
Remote Similarity	0.6417	NPC323858
Remote Similarity	0.6417	NPC469452
Remote Similarity	0.6416	NPC189661
Remote Similarity	0.6416	NPC290227
Remote Similarity	0.6414	NPC291173
Remote Similarity	0.6413	NPC153365
Remote Similarity	0.6409	NPC207971
Remote Similarity	0.6406	NPC83019
Remote Similarity	0.6404	NPC316368
Remote Similarity	0.6404	NPC284236
Remote Similarity	0.6402	NPC304837
Remote Similarity	0.6402	NPC476258
Remote Similarity	0.6402	NPC469450
Remote Similarity	0.6398	NPC262725
Remote Similarity	0.6396	NPC478075
Remote Similarity	0.6394	NPC5167
Remote Similarity	0.6393	NPC472330
Remote Similarity	0.6393	NPC472329
Remote Similarity	0.6388	NPC478048
Remote Similarity	0.6388	NPC240684
Remote Similarity	0.6385	NPC29531
Remote Similarity	0.6377	NPC315631
Remote Similarity	0.6368	NPC329640
Remote Similarity	0.6364	NPC329932
Remote Similarity	0.6364	NPC1464
Remote Similarity	0.636	NPC180210
Remote Similarity	0.636	NPC328856
Remote Similarity	0.636	NPC314914
Remote Similarity	0.636	NPC321226
Remote Similarity	0.636	NPC478047
Remote Similarity	0.636	NPC478046
Remote Similarity	0.6359	NPC478049
Remote Similarity	0.6359	NPC204580
Remote Similarity	0.6349	NPC469451
Remote Similarity	0.6348	NPC274268
Remote Similarity	0.6348	NPC170101
Remote Similarity	0.6346	NPC194671
Remote Similarity	0.6346	NPC269750
Remote Similarity	0.6343	NPC243626
Remote Similarity	0.6341	NPC310894
Remote Similarity	0.634	NPC9373
Remote Similarity	0.6339	NPC477825
Remote Similarity	0.6338	NPC162694
Remote Similarity	0.6338	NPC124626
Remote Similarity	0.6337	NPC189116
Remote Similarity	0.6335	NPC119291
Remote Similarity	0.6335	NPC471849
Remote Similarity	0.6335	NPC161144
Remote Similarity	0.6335	NPC471848
Remote Similarity	0.6333	NPC32154
Remote Similarity	0.6332	NPC77777
Remote Similarity	0.633	NPC323662
Remote Similarity	0.633	NPC17677
Remote Similarity	0.6325	NPC473458
Remote Similarity	0.6324	NPC35345
Remote Similarity	0.6324	NPC186617
Remote Similarity	0.6318	NPC93653
Remote Similarity	0.6318	NPC131977
Remote Similarity	0.6318	NPC471489
Remote Similarity	0.6316	NPC318591
Remote Similarity	0.6316	NPC35680
Remote Similarity	0.6316	NPC241704
Remote Similarity	0.6316	NPC234772
Remote Similarity	0.6316	NPC231163
Remote Similarity	0.6313	NPC108847
Remote Similarity	0.6308	NPC283207
Remote Similarity	0.6305	NPC254700
Remote Similarity	0.6305	NPC299582
Remote Similarity	0.63	NPC287757
Remote Similarity	0.63	NPC319320
Remote Similarity	0.63	NPC217903
Remote Similarity	0.6298	NPC4669
Remote Similarity	0.6296	NPC94499
Remote Similarity	0.6296	NPC328763
Remote Similarity	0.6293	NPC471568
Remote Similarity	0.6293	NPC473693
Remote Similarity	0.629	NPC474077
Remote Similarity	0.6287	NPC57105
Remote Similarity	0.6286	NPC472163
Remote Similarity	0.6284	NPC281629
Remote Similarity	0.6284	NPC470021
Remote Similarity	0.6283	NPC92235
Remote Similarity	0.6279	NPC28510
Remote Similarity	0.6279	NPC203628
Remote Similarity	0.6278	NPC314946
Remote Similarity	0.6275	NPC127362

Drug Structure

NPD7891 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 1.3660 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 4.3301 -4.5000 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 -0.8660 -2.5000 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 7.7942 -5.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 5.1962 -1.0000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 3 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 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 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 -0.8660 0.5000 0.0000 C 0 0 3 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 -1.7321 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 22 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 37 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 27 2 0 0 0 0 16 28 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 35 1 0 0 0 0 19 26 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 34 1 0 0 0 0 21 37 1 0 0 0 0 22 29 2 0 0 0 0 22 36 1 0 0 0 0 23 30 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 31 2 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 32 40 2 0 0 0 0 32 45 1 0 0 0 0 33 41 2 0 0 0 0 33 46 1 0 0 0 0 34 35 1 0 0 0 0 35 48 1 0 0 0 0 36 49 1 0 0 0 0 38 42 2 0 0 0 0 38 43 2 0 0 0 0 39 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001447
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	654.33
ALogP	0.5382
MLogP	3.77
XLogP	5.798
HDA	8
HBD	3
Rotatable Bonds	28
TPSA	161.73
RO5 Violation	2