Drug Information

Drug ID:  NPD7573
Drug Name:  atiratecan
Molecular Formula:  C31H34N6O6
Canonical SMILES:  CCCCCn1cnc2c3c1c1Cn4c(c1nc3ccc2)cc1c(c4=O)COC(=O)[C@@]1(CC)OC(=O)CN(C(=O)CN)C
Standard InCHI:  InChI=1S/C31H34N6O6/c1-4-6-7-11-36-17-33-21-9-8-10-22-26(21)28(36)18-14-37-23(27(18)34-22)12-20-19(29(37)40)16-42-30(41)31(20,5-2)43-25(39)15-35(3)24(38)13-32/h8-10,12,17H,4-7,11,13-16,32H2,1-3H3/t31-/m0/s1
Standard InCHIKey:  CWJSAEZZZABNRI-HKBQPEDESA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7573

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 0.8777 NPC311858
High Similarity 0.8763 NPC192674
Intermediate Similarity 0.8497 NPC129909
Intermediate Similarity 0.8307 NPC14325
Intermediate Similarity 0.8307 NPC28848
Intermediate Similarity 0.8205 NPC61435
Intermediate Similarity 0.8093 NPC470003
Intermediate Similarity 0.77 NPC74562
Intermediate Similarity 0.77 NPC316181
Intermediate Similarity 0.77 NPC151781
Intermediate Similarity 0.7489 NPC128115
Intermediate Similarity 0.7487 NPC65080
Intermediate Similarity 0.7349 NPC477548
Intermediate Similarity 0.7208 NPC470509
Intermediate Similarity 0.7123 NPC168911
Intermediate Similarity 0.7104 NPC477979
Intermediate Similarity 0.7098 NPC281094
Intermediate Similarity 0.7087 NPC89987
Intermediate Similarity 0.7051 NPC277350
Intermediate Similarity 0.7035 NPC155444
Intermediate Similarity 0.7028 NPC245916
Intermediate Similarity 0.701 NPC12649
Intermediate Similarity 0.7004 NPC64216
Remote Similarity 0.6963 NPC239954
Remote Similarity 0.6957 NPC56109
Remote Similarity 0.6957 NPC21429
Remote Similarity 0.6957 NPC191382
Remote Similarity 0.6934 NPC198673
Remote Similarity 0.6906 NPC54744
Remote Similarity 0.6901 NPC289299
Remote Similarity 0.6901 NPC57994
Remote Similarity 0.6898 NPC214428
Remote Similarity 0.6884 NPC212213
Remote Similarity 0.6869 NPC79356
Remote Similarity 0.6869 NPC102592
Remote Similarity 0.6861 NPC471193
Remote Similarity 0.6861 NPC6865
Remote Similarity 0.6861 NPC153980
Remote Similarity 0.6861 NPC471194
Remote Similarity 0.6858 NPC281049
Remote Similarity 0.6844 NPC471192
Remote Similarity 0.6842 NPC238499
Remote Similarity 0.6838 NPC323752
Remote Similarity 0.6827 NPC143533
Remote Similarity 0.6822 NPC19692
Remote Similarity 0.6822 NPC220151
Remote Similarity 0.6816 NPC72956
Remote Similarity 0.6812 NPC24864
Remote Similarity 0.6812 NPC469896
Remote Similarity 0.6808 NPC55493
Remote Similarity 0.6803 NPC314882
Remote Similarity 0.6802 NPC478158
Remote Similarity 0.68 NPC478157
Remote Similarity 0.6786 NPC318299
Remote Similarity 0.6783 NPC475271
Remote Similarity 0.6767 NPC257851
Remote Similarity 0.6766 NPC141053
Remote Similarity 0.6762 NPC133003
Remote Similarity 0.6756 NPC317752
Remote Similarity 0.6745 NPC111602
Remote Similarity 0.6745 NPC196251
Remote Similarity 0.6745 NPC102338
Remote Similarity 0.6745 NPC63199
Remote Similarity 0.6743 NPC312870
Remote Similarity 0.6743 NPC254240
Remote Similarity 0.6743 NPC294909
Remote Similarity 0.6743 NPC199851
Remote Similarity 0.6743 NPC128265
Remote Similarity 0.6742 NPC471191
Remote Similarity 0.6734 NPC299594
Remote Similarity 0.6732 NPC161861
Remote Similarity 0.6731 NPC16659
Remote Similarity 0.673 NPC94752
Remote Similarity 0.6723 NPC470785
Remote Similarity 0.6721 NPC14812
Remote Similarity 0.6714 NPC228835
Remote Similarity 0.6713 NPC472116
Remote Similarity 0.6712 NPC243850
Remote Similarity 0.6712 NPC475506
Remote Similarity 0.6712 NPC474905
Remote Similarity 0.6706 NPC478009
Remote Similarity 0.6706 NPC478010
Remote Similarity 0.6701 NPC470440
Remote Similarity 0.6699 NPC469938
Remote Similarity 0.6697 NPC473376
Remote Similarity 0.6696 NPC123839
Remote Similarity 0.6695 NPC323198
Remote Similarity 0.6694 NPC478006
Remote Similarity 0.6683 NPC265710
Remote Similarity 0.6683 NPC478184
Remote Similarity 0.6683 NPC11126
Remote Similarity 0.6683 NPC478182
Remote Similarity 0.6682 NPC155143
Remote Similarity 0.6682 NPC280290
Remote Similarity 0.6682 NPC123019
Remote Similarity 0.6682 NPC117244
Remote Similarity 0.6682 NPC473763
Remote Similarity 0.6682 NPC295898
Remote Similarity 0.6681 NPC184680
Remote Similarity 0.6667 NPC315467
Remote Similarity 0.6667 NPC472104
Remote Similarity 0.6667 NPC471762
Remote Similarity 0.6667 NPC470497
Remote Similarity 0.6667 NPC478141
Remote Similarity 0.6667 NPC66777
Remote Similarity 0.6651 NPC472113
Remote Similarity 0.6651 NPC473640
Remote Similarity 0.6651 NPC66210
Remote Similarity 0.6651 NPC91179
Remote Similarity 0.6651 NPC73994
Remote Similarity 0.6651 NPC470499
Remote Similarity 0.6638 NPC476817
Remote Similarity 0.6638 NPC82070
Remote Similarity 0.6636 NPC471944
Remote Similarity 0.6632 NPC277157
Remote Similarity 0.6624 NPC157931
Remote Similarity 0.6621 NPC241024
Remote Similarity 0.6621 NPC293917
Remote Similarity 0.6607 NPC266249
Remote Similarity 0.6606 NPC469736
Remote Similarity 0.6604 NPC79062
Remote Similarity 0.6604 NPC472107
Remote Similarity 0.6601 NPC8104
Remote Similarity 0.6601 NPC271734
Remote Similarity 0.6595 NPC312942
Remote Similarity 0.6595 NPC327095
Remote Similarity 0.6594 NPC471197
Remote Similarity 0.6594 NPC312645
Remote Similarity 0.6589 NPC175474
Remote Similarity 0.6589 NPC213629
Remote Similarity 0.6583 NPC470784
Remote Similarity 0.6582 NPC478186
Remote Similarity 0.6581 NPC24370
Remote Similarity 0.6581 NPC319232
Remote Similarity 0.658 NPC272174
Remote Similarity 0.6573 NPC17273
Remote Similarity 0.6573 NPC141612
Remote Similarity 0.6573 NPC472435
Remote Similarity 0.6573 NPC135601
Remote Similarity 0.6571 NPC88110
Remote Similarity 0.6567 NPC40455
Remote Similarity 0.6565 NPC471198
Remote Similarity 0.6564 NPC118940
Remote Similarity 0.6564 NPC75634
Remote Similarity 0.656 NPC472436
Remote Similarity 0.6558 NPC324091
Remote Similarity 0.6558 NPC472112
Remote Similarity 0.6558 NPC314333
Remote Similarity 0.6557 NPC258480
Remote Similarity 0.6557 NPC472119
Remote Similarity 0.6555 NPC240088
Remote Similarity 0.6555 NPC473380
Remote Similarity 0.6552 NPC474896
Remote Similarity 0.6552 NPC194881
Remote Similarity 0.655 NPC470731
Remote Similarity 0.6547 NPC327592
Remote Similarity 0.6545 NPC26543
Remote Similarity 0.6545 NPC81535
Remote Similarity 0.6542 NPC17059
Remote Similarity 0.6538 NPC19170
Remote Similarity 0.6538 NPC474196
Remote Similarity 0.6537 NPC52254
Remote Similarity 0.6535 NPC293487
Remote Similarity 0.6533 NPC285192
Remote Similarity 0.6533 NPC287208
Remote Similarity 0.6532 NPC143977
Remote Similarity 0.6528 NPC472097
Remote Similarity 0.6528 NPC243716
Remote Similarity 0.6525 NPC297862
Remote Similarity 0.6524 NPC31097
Remote Similarity 0.6524 NPC253987
Remote Similarity 0.6524 NPC219336
Remote Similarity 0.652 NPC320968
Remote Similarity 0.6518 NPC238457
Remote Similarity 0.6518 NPC317373
Remote Similarity 0.6516 NPC121327
Remote Similarity 0.6515 NPC474183
Remote Similarity 0.6514 NPC294693
Remote Similarity 0.6512 NPC478012
Remote Similarity 0.6512 NPC478011
Remote Similarity 0.6509 NPC470205
Remote Similarity 0.6509 NPC472099
Remote Similarity 0.6504 NPC472070
Remote Similarity 0.6504 NPC107077
Remote Similarity 0.6504 NPC223791
Remote Similarity 0.6502 NPC476115
Remote Similarity 0.65 NPC52557
Remote Similarity 0.6498 NPC472292
Remote Similarity 0.6496 NPC314056
Remote Similarity 0.6495 NPC478077
Remote Similarity 0.6494 NPC174788
Remote Similarity 0.6494 NPC477714
Remote Similarity 0.6493 NPC61011
Remote Similarity 0.6491 NPC235900
Remote Similarity 0.6486 NPC314176
Remote Similarity 0.6484 NPC472293
Remote Similarity 0.6483 NPC476491
Remote Similarity 0.6481 NPC2395
Remote Similarity 0.6479 NPC467063
Remote Similarity 0.6479 NPC46895

Drug Structure

External Identifiers

TTD   DIB002306
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  586.25
ALogP  -4.2504
MLogP  3.55
XLogP  2.23
HDA  12
HBD  1
Rotatable Bonds  15
TPSA  147.73
RO5 Violation  2