Drug Information

Drug ID:  NPD7232
Drug Name:  A-70826
Molecular Formula:  C29H33F3N6O5
Canonical SMILES:  CCC[C@@H](C(=NC1CCN(C1)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O)O)N=C([C@H](CCC)N)O
Standard InCHI:  InChI=1S/C29H33F3N6O5/c1-3-5-21(33)27(40)35-22(6-4-2)28(41)34-16-9-10-37(13-16)26-20(32)12-17-24(39)18(29(42)43)14-38(25(17)36-26)23-8-7-15(30)11-19(23)31/h7-8,11-12,14,16,21-22H,3-6,9-10,13,33H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t16?,21-,22-/m0/s1
Standard InCHIKey:  QFQGBFRGILVSNY-LALCZMHNSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7232

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
Intermediate Similarity 0.8457 NPC285923
Intermediate Similarity 0.7624 NPC202812
Intermediate Similarity 0.7442 NPC147983
Intermediate Similarity 0.7442 NPC177996
Intermediate Similarity 0.7383 NPC6865
Intermediate Similarity 0.7383 NPC153980
Intermediate Similarity 0.7336 NPC72956
Intermediate Similarity 0.7264 NPC471191
Intermediate Similarity 0.7245 NPC318183
Intermediate Similarity 0.7222 NPC471193
Intermediate Similarity 0.7222 NPC471194
Intermediate Similarity 0.7202 NPC471192
Intermediate Similarity 0.7157 NPC292265
Intermediate Similarity 0.715 NPC471155
Intermediate Similarity 0.715 NPC243850
Intermediate Similarity 0.7143 NPC476341
Intermediate Similarity 0.7116 NPC270241
Intermediate Similarity 0.7103 NPC225400
Intermediate Similarity 0.707 NPC470786
Intermediate Similarity 0.707 NPC472538
Intermediate Similarity 0.7033 NPC19692
Intermediate Similarity 0.7033 NPC220151
Intermediate Similarity 0.701 NPC21429
Intermediate Similarity 0.7 NPC472116
Remote Similarity 0.6995 NPC471944
Remote Similarity 0.6977 NPC473376
Remote Similarity 0.6957 NPC175474
Remote Similarity 0.6919 NPC472293
Remote Similarity 0.6901 NPC106118
Remote Similarity 0.6897 NPC219336
Remote Similarity 0.6872 NPC74619
Remote Similarity 0.686 NPC141612
Remote Similarity 0.686 NPC17273
Remote Similarity 0.686 NPC135601
Remote Similarity 0.6858 NPC220851
Remote Similarity 0.6852 NPC295548
Remote Similarity 0.6847 NPC14849
Remote Similarity 0.6847 NPC183662
Remote Similarity 0.6847 NPC217372
Remote Similarity 0.6847 NPC15573
Remote Similarity 0.684 NPC472539
Remote Similarity 0.684 NPC470787
Remote Similarity 0.684 NPC472540
Remote Similarity 0.6827 NPC472323
Remote Similarity 0.6825 NPC247735
Remote Similarity 0.6825 NPC269886
Remote Similarity 0.6825 NPC472210
Remote Similarity 0.6825 NPC472295
Remote Similarity 0.6825 NPC81802
Remote Similarity 0.6822 NPC472297
Remote Similarity 0.6822 NPC472296
Remote Similarity 0.6808 NPC472541
Remote Similarity 0.6808 NPC472542
Remote Similarity 0.6802 NPC54744
Remote Similarity 0.6794 NPC102338
Remote Similarity 0.6794 NPC111602
Remote Similarity 0.6794 NPC63199
Remote Similarity 0.6794 NPC196251
Remote Similarity 0.6786 NPC471197
Remote Similarity 0.6784 NPC471130
Remote Similarity 0.6777 NPC472292
Remote Similarity 0.6776 NPC474916
Remote Similarity 0.6776 NPC52557
Remote Similarity 0.6767 NPC89987
Remote Similarity 0.6763 NPC46895
Remote Similarity 0.6763 NPC203635
Remote Similarity 0.6763 NPC470003
Remote Similarity 0.6762 NPC314333
Remote Similarity 0.6761 NPC102592
Remote Similarity 0.6761 NPC245916
Remote Similarity 0.6761 NPC79356
Remote Similarity 0.6756 NPC471198
Remote Similarity 0.6754 NPC229893
Remote Similarity 0.6751 NPC154478
Remote Similarity 0.6749 NPC328611
Remote Similarity 0.6746 NPC473815
Remote Similarity 0.6735 NPC84317
Remote Similarity 0.6732 NPC131450
Remote Similarity 0.6732 NPC147298
Remote Similarity 0.6732 NPC182057
Remote Similarity 0.6731 NPC133003
Remote Similarity 0.6729 NPC471199
Remote Similarity 0.6727 NPC116555
Remote Similarity 0.6727 NPC285192
Remote Similarity 0.6716 NPC475607
Remote Similarity 0.6715 NPC243058
Remote Similarity 0.6713 NPC249150
Remote Similarity 0.6713 NPC49196
Remote Similarity 0.6713 NPC79129
Remote Similarity 0.6713 NPC81654
Remote Similarity 0.6713 NPC195461
Remote Similarity 0.6713 NPC313985
Remote Similarity 0.6699 NPC15840
Remote Similarity 0.6699 NPC469896
Remote Similarity 0.6699 NPC73994
Remote Similarity 0.6699 NPC235684
Remote Similarity 0.6699 NPC88110
Remote Similarity 0.6698 NPC50503
Remote Similarity 0.6696 NPC272174
Remote Similarity 0.6683 NPC474081
Remote Similarity 0.6683 NPC88970
Remote Similarity 0.6682 NPC472112
Remote Similarity 0.6682 NPC98864
Remote Similarity 0.6681 NPC248601
Remote Similarity 0.6681 NPC64216
Remote Similarity 0.6667 NPC469529
Remote Similarity 0.6667 NPC248862
Remote Similarity 0.6667 NPC475594
Remote Similarity 0.6667 NPC113626
Remote Similarity 0.6667 NPC469938
Remote Similarity 0.6667 NPC314648
Remote Similarity 0.6667 NPC474896
Remote Similarity 0.6651 NPC57398
Remote Similarity 0.6651 NPC117244
Remote Similarity 0.6651 NPC316141
Remote Similarity 0.6651 NPC141454
Remote Similarity 0.6651 NPC473763
Remote Similarity 0.665 NPC256268
Remote Similarity 0.6638 NPC31097
Remote Similarity 0.6636 NPC312870
Remote Similarity 0.6636 NPC128265
Remote Similarity 0.6636 NPC199851
Remote Similarity 0.6636 NPC294909
Remote Similarity 0.6636 NPC254240
Remote Similarity 0.6635 NPC159125
Remote Similarity 0.6634 NPC267885
Remote Similarity 0.662 NPC102008
Remote Similarity 0.662 NPC248782
Remote Similarity 0.6619 NPC90415
Remote Similarity 0.6618 NPC475685
Remote Similarity 0.6618 NPC91179
Remote Similarity 0.6618 NPC61011
Remote Similarity 0.6611 NPC171393
Remote Similarity 0.6611 NPC295452
Remote Similarity 0.6609 NPC116622
Remote Similarity 0.6604 NPC324091
Remote Similarity 0.6604 NPC329858
Remote Similarity 0.6603 NPC258480
Remote Similarity 0.6602 NPC219848
Remote Similarity 0.6595 NPC157931
Remote Similarity 0.6593 NPC62995
Remote Similarity 0.6593 NPC476114
Remote Similarity 0.659 NPC241024
Remote Similarity 0.659 NPC192674
Remote Similarity 0.6588 NPC278434
Remote Similarity 0.6585 NPC110500
Remote Similarity 0.6585 NPC149155
Remote Similarity 0.6585 NPC203468
Remote Similarity 0.6577 NPC71238
Remote Similarity 0.6575 NPC143977
Remote Similarity 0.6574 NPC473814
Remote Similarity 0.6574 NPC78767
Remote Similarity 0.6573 NPC129909
Remote Similarity 0.657 NPC126709
Remote Similarity 0.657 NPC475761
Remote Similarity 0.657 NPC248041
Remote Similarity 0.657 NPC283219
Remote Similarity 0.657 NPC474041
Remote Similarity 0.6567 NPC189116
Remote Similarity 0.6567 NPC471762
Remote Similarity 0.6564 NPC244425
Remote Similarity 0.6564 NPC15384
Remote Similarity 0.6562 NPC54981
Remote Similarity 0.6561 NPC313796
Remote Similarity 0.6561 NPC313345
Remote Similarity 0.6561 NPC315638
Remote Similarity 0.6561 NPC314855
Remote Similarity 0.6558 NPC289299
Remote Similarity 0.6558 NPC57994
Remote Similarity 0.6558 NPC93390
Remote Similarity 0.6557 NPC321708
Remote Similarity 0.6557 NPC221873
Remote Similarity 0.6555 NPC143533
Remote Similarity 0.6553 NPC476419
Remote Similarity 0.6547 NPC478158
Remote Similarity 0.6545 NPC165599
Remote Similarity 0.6542 NPC472113
Remote Similarity 0.6542 NPC55493
Remote Similarity 0.654 NPC478077
Remote Similarity 0.6535 NPC281049
Remote Similarity 0.6535 NPC82070
Remote Similarity 0.6532 NPC315545
Remote Similarity 0.6532 NPC314297
Remote Similarity 0.6531 NPC471536
Remote Similarity 0.6526 NPC83111
Remote Similarity 0.6526 NPC154339
Remote Similarity 0.6524 NPC476491
Remote Similarity 0.6524 NPC228835
Remote Similarity 0.6522 NPC14113
Remote Similarity 0.6522 NPC234987
Remote Similarity 0.6522 NPC145885
Remote Similarity 0.6522 NPC83774
Remote Similarity 0.6522 NPC84827
Remote Similarity 0.652 NPC322064
Remote Similarity 0.6518 NPC234999
Remote Similarity 0.6516 NPC132539
Remote Similarity 0.6514 NPC103361
Remote Similarity 0.6512 NPC267343
Remote Similarity 0.6509 NPC17059
Remote Similarity 0.6504 NPC282247

Drug Structure

External Identifiers

TTD   DIB016837
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  602.25
ALogP  -1.9909
MLogP  3.11
XLogP  5.218
HDA  11
HBD  4
Rotatable Bonds  20
TPSA  164.94
RO5 Violation  3