Drug Information

Drug ID:  NPD8240
Drug Name:  WIN-64821
Molecular Formula:  C40H36N6O4
Canonical SMILES:  OC1=N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@@H]2Nc2c1cccc2)[C@]12C[C@@H]3N([C@H]1Nc1c2cccc1)C(=O)[C@@H](N=C3O)Cc1ccccc1
Standard InCHI:  InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1
Standard InCHIKey:  ZEANERNKMXBETI-BJHDJDSNSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8240

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.


  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
High Similarity 1.0 NPC276430
High Similarity 0.9474 NPC307396
Intermediate Similarity 0.848 NPC68650
Intermediate Similarity 0.8409 NPC242269
Intermediate Similarity 0.8158 NPC106118
Intermediate Similarity 0.8148 NPC471199
Intermediate Similarity 0.8103 NPC276085
Intermediate Similarity 0.796 NPC477715
Intermediate Similarity 0.7833 NPC477714
Intermediate Similarity 0.7817 NPC225400
Intermediate Similarity 0.7778 NPC471155
Intermediate Similarity 0.7778 NPC472538
Intermediate Similarity 0.7778 NPC470786
Intermediate Similarity 0.774 NPC222029
Intermediate Similarity 0.7739 NPC270241
Intermediate Similarity 0.7739 NPC471945
Intermediate Similarity 0.7739 NPC471950
Intermediate Similarity 0.7739 NPC475259
Intermediate Similarity 0.7716 NPC477179
Intermediate Similarity 0.77 NPC471951
Intermediate Similarity 0.77 NPC471946
Intermediate Similarity 0.7677 NPC254850
Intermediate Similarity 0.7677 NPC477180
Intermediate Similarity 0.7677 NPC477178
Intermediate Similarity 0.7677 NPC477181
Intermediate Similarity 0.765 NPC470491
Intermediate Similarity 0.765 NPC355
Intermediate Similarity 0.7644 NPC128582
Intermediate Similarity 0.7638 NPC477174
Intermediate Similarity 0.7638 NPC477173
Intermediate Similarity 0.7638 NPC470490
Intermediate Similarity 0.76 NPC470488
Intermediate Similarity 0.7598 NPC473003
Intermediate Similarity 0.7574 NPC191817
Intermediate Similarity 0.7574 NPC475359
Intermediate Similarity 0.7542 NPC104345
Intermediate Similarity 0.7487 NPC471436
Intermediate Similarity 0.745 NPC295548
Intermediate Similarity 0.7404 NPC248601
Intermediate Similarity 0.7394 NPC473001
Intermediate Similarity 0.7351 NPC469904
Intermediate Similarity 0.7318 NPC473002
Intermediate Similarity 0.7308 NPC469902
Intermediate Similarity 0.7287 NPC475097
Intermediate Similarity 0.7263 NPC66936
Intermediate Similarity 0.7258 NPC63047
Intermediate Similarity 0.7258 NPC475248
Intermediate Similarity 0.7241 NPC470489
Intermediate Similarity 0.7234 NPC285622
Intermediate Similarity 0.722 NPC71238
Intermediate Similarity 0.7182 NPC469903
Intermediate Similarity 0.7171 NPC54420
Intermediate Similarity 0.7143 NPC473743
Intermediate Similarity 0.7136 NPC285192
Intermediate Similarity 0.7136 NPC474896
Intermediate Similarity 0.7135 NPC91179
Intermediate Similarity 0.7135 NPC286994
Intermediate Similarity 0.7115 NPC54981
Intermediate Similarity 0.7114 NPC171317
Intermediate Similarity 0.7109 NPC471197
Intermediate Similarity 0.7103 NPC31097
Intermediate Similarity 0.7101 NPC162860
Intermediate Similarity 0.7089 NPC272174
Intermediate Similarity 0.7077 NPC259626
Intermediate Similarity 0.7075 NPC471198
Intermediate Similarity 0.7048 NPC471663
Intermediate Similarity 0.7032 NPC475859
Intermediate Similarity 0.7032 NPC475969
Intermediate Similarity 0.7026 NPC2933
Intermediate Similarity 0.7019 NPC107077
Intermediate Similarity 0.7019 NPC223791
Intermediate Similarity 0.7015 NPC470787
Intermediate Similarity 0.7015 NPC472540
Intermediate Similarity 0.7015 NPC472539
Intermediate Similarity 0.7014 NPC478157
Intermediate Similarity 0.7005 NPC17059
Intermediate Similarity 0.7 NPC75634
Remote Similarity 0.699 NPC473376
Remote Similarity 0.6989 NPC309531
Remote Similarity 0.6989 NPC472102
Remote Similarity 0.6986 NPC470730
Remote Similarity 0.6986 NPC477175
Remote Similarity 0.698 NPC472541
Remote Similarity 0.698 NPC472542
Remote Similarity 0.6974 NPC256288
Remote Similarity 0.697 NPC213629
Remote Similarity 0.6961 NPC109787
Remote Similarity 0.6959 NPC200589
Remote Similarity 0.6955 NPC474877
Remote Similarity 0.6941 NPC145754
Remote Similarity 0.6938 NPC478158
Remote Similarity 0.6935 NPC471122
Remote Similarity 0.6923 NPC165743
Remote Similarity 0.6919 NPC229484
Remote Similarity 0.6909 NPC470729
Remote Similarity 0.6909 NPC69843
Remote Similarity 0.6909 NPC477176
Remote Similarity 0.6908 NPC329833
Remote Similarity 0.6906 NPC254798
Remote Similarity 0.6901 NPC470731
Remote Similarity 0.6897 NPC162440
Remote Similarity 0.6892 NPC63279
Remote Similarity 0.6884 NPC292675
Remote Similarity 0.6882 NPC469898
Remote Similarity 0.6878 NPC471124
Remote Similarity 0.6878 NPC477177
Remote Similarity 0.6875 NPC471191
Remote Similarity 0.6872 NPC72956
Remote Similarity 0.6869 NPC473615
Remote Similarity 0.6864 NPC191382
Remote Similarity 0.6864 NPC56109
Remote Similarity 0.6861 NPC325976
Remote Similarity 0.6861 NPC297642
Remote Similarity 0.684 NPC75726
Remote Similarity 0.684 NPC471193
Remote Similarity 0.684 NPC31385
Remote Similarity 0.684 NPC153980
Remote Similarity 0.684 NPC110602
Remote Similarity 0.684 NPC6865
Remote Similarity 0.684 NPC471194
Remote Similarity 0.6828 NPC324850
Remote Similarity 0.6822 NPC470732
Remote Similarity 0.6821 NPC255447
Remote Similarity 0.6802 NPC111428
Remote Similarity 0.6791 NPC244425
Remote Similarity 0.6791 NPC15384
Remote Similarity 0.6784 NPC94752
Remote Similarity 0.6772 NPC472117
Remote Similarity 0.6757 NPC326363
Remote Similarity 0.6756 NPC478028
Remote Similarity 0.6754 NPC214960
Remote Similarity 0.6754 NPC279527
Remote Similarity 0.6744 NPC471192
Remote Similarity 0.6729 NPC54744
Remote Similarity 0.6727 NPC19170
Remote Similarity 0.6723 NPC471123
Remote Similarity 0.6716 NPC321708
Remote Similarity 0.6714 NPC320968
Remote Similarity 0.6712 NPC312942
Remote Similarity 0.6712 NPC297862
Remote Similarity 0.6712 NPC327095
Remote Similarity 0.6705 NPC473322
Remote Similarity 0.6701 NPC39822
Remote Similarity 0.6699 NPC473640
Remote Similarity 0.6696 NPC478029
Remote Similarity 0.6684 NPC14849
Remote Similarity 0.6684 NPC469741
Remote Similarity 0.6683 NPC228835
Remote Similarity 0.6683 NPC475506
Remote Similarity 0.6682 NPC40455
Remote Similarity 0.6667 NPC328611
Remote Similarity 0.6667 NPC100321
Remote Similarity 0.6667 NPC293917
Remote Similarity 0.6652 NPC28945
Remote Similarity 0.6651 NPC155143
Remote Similarity 0.665 NPC473763
Remote Similarity 0.665 NPC131450
Remote Similarity 0.665 NPC147298
Remote Similarity 0.665 NPC117244
Remote Similarity 0.665 NPC182057
Remote Similarity 0.6649 NPC189116
Remote Similarity 0.6636 NPC155444
Remote Similarity 0.6633 NPC469900
Remote Similarity 0.6632 NPC473000
Remote Similarity 0.6624 NPC14812
Remote Similarity 0.6615 NPC472106
Remote Similarity 0.6615 NPC473880
Remote Similarity 0.6613 NPC206592
Remote Similarity 0.6599 NPC59269
Remote Similarity 0.6597 NPC282339
Remote Similarity 0.6597 NPC472120
Remote Similarity 0.6597 NPC472101
Remote Similarity 0.6597 NPC99632
Remote Similarity 0.6582 NPC248862
Remote Similarity 0.6582 NPC470548
Remote Similarity 0.658 NPC141957
Remote Similarity 0.6579 NPC36495
Remote Similarity 0.6579 NPC469901
Remote Similarity 0.6579 NPC154478
Remote Similarity 0.6578 NPC117032
Remote Similarity 0.6566 NPC11126
Remote Similarity 0.6561 NPC84317
Remote Similarity 0.6556 NPC469560
Remote Similarity 0.6545 NPC225319
Remote Similarity 0.6543 NPC295021
Remote Similarity 0.6541 NPC469740
Remote Similarity 0.6532 NPC476817
Remote Similarity 0.653 NPC281049
Remote Similarity 0.6528 NPC475420
Remote Similarity 0.6526 NPC123241
Remote Similarity 0.652 NPC471196
Remote Similarity 0.652 NPC471195
Remote Similarity 0.6517 NPC472294
Remote Similarity 0.6515 NPC15573
Remote Similarity 0.6515 NPC217372
Remote Similarity 0.6515 NPC183662
Remote Similarity 0.6513 NPC472118
Remote Similarity 0.6512 NPC475422
Remote Similarity 0.651 NPC133470
Remote Similarity 0.651 NPC289776

Drug Structure

External Identifiers

TTD   DIB016402
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  664.28
ALogP  -3.1276
MLogP  4.76
XLogP  9.234
HDA  10
HBD  4
Rotatable Bonds  7
TPSA  129.86
RO5 Violation  1