Drug Information

Drug ID:  NPD6966
Drug Name:  IRX-4310
Molecular Formula:  C28H24O2S
Canonical SMILES:  CCc1ccc(cc1)C1=CC(C)(C)Sc2c1cc(C#Cc1ccc(cc1)C(=O)O)cc2
Standard InCHI:  InChI=1S/C28H24O2S/c1-4-19-7-12-22(13-8-19)25-18-28(2,3)31-26-16-11-21(17-24(25)26)6-5-20-9-14-23(15-10-20)27(29)30/h7-18H,4H2,1-3H3,(H,29,30)
Standard InCHIKey:  LHUPKWKWYWOMSK-UHFFFAOYSA-N
Max Developmental Stage:  Discovery
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6966

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 0.7717 NPC66208
Intermediate Similarity 0.7661 NPC105899
Intermediate Similarity 0.7619 NPC318327
Intermediate Similarity 0.7541 NPC217621
Intermediate Similarity 0.7424 NPC158157
Intermediate Similarity 0.7419 NPC25458
Intermediate Similarity 0.7419 NPC304873
Intermediate Similarity 0.7405 NPC186933
Intermediate Similarity 0.7377 NPC253423
Intermediate Similarity 0.736 NPC255676
Intermediate Similarity 0.7353 NPC167323
Intermediate Similarity 0.7353 NPC269923
Intermediate Similarity 0.7266 NPC249811
Intermediate Similarity 0.7246 NPC85511
Intermediate Similarity 0.7239 NPC228318
Intermediate Similarity 0.7231 NPC475002
Intermediate Similarity 0.7231 NPC95126
Intermediate Similarity 0.7222 NPC329556
Intermediate Similarity 0.7197 NPC196673
Intermediate Similarity 0.7154 NPC61944
Intermediate Similarity 0.7099 NPC474057
Intermediate Similarity 0.7068 NPC471721
Intermediate Similarity 0.7045 NPC186128
Intermediate Similarity 0.7042 NPC115797
Intermediate Similarity 0.7042 NPC51448
Intermediate Similarity 0.704 NPC229242
Remote Similarity 0.6992 NPC93287
Remote Similarity 0.6984 NPC228435
Remote Similarity 0.697 NPC476003
Remote Similarity 0.695 NPC475082
Remote Similarity 0.695 NPC164014
Remote Similarity 0.6923 NPC85059
Remote Similarity 0.6912 NPC212891
Remote Similarity 0.6906 NPC472981
Remote Similarity 0.6901 NPC470765
Remote Similarity 0.6889 NPC221275
Remote Similarity 0.6889 NPC476357
Remote Similarity 0.6885 NPC62765
Remote Similarity 0.6879 NPC275145
Remote Similarity 0.6855 NPC261181
Remote Similarity 0.6853 NPC473220
Remote Similarity 0.6853 NPC470753
Remote Similarity 0.6852 NPC145990
Remote Similarity 0.6849 NPC18798
Remote Similarity 0.68 NPC62272
Remote Similarity 0.6797 NPC136810
Remote Similarity 0.6797 NPC133809
Remote Similarity 0.6797 NPC128248
Remote Similarity 0.6794 NPC142326
Remote Similarity 0.6794 NPC94751
Remote Similarity 0.6791 NPC471188
Remote Similarity 0.6783 NPC275576
Remote Similarity 0.6769 NPC249067
Remote Similarity 0.6769 NPC472221
Remote Similarity 0.6769 NPC472222
Remote Similarity 0.6759 NPC229894
Remote Similarity 0.6759 NPC48248
Remote Similarity 0.6744 NPC284477
Remote Similarity 0.6741 NPC128368
Remote Similarity 0.6739 NPC45794
Remote Similarity 0.6739 NPC160199
Remote Similarity 0.6736 NPC474106
Remote Similarity 0.6736 NPC169913
Remote Similarity 0.6721 NPC329064
Remote Similarity 0.6719 NPC203925
Remote Similarity 0.6716 NPC133308
Remote Similarity 0.6716 NPC265513
Remote Similarity 0.6714 NPC133389
Remote Similarity 0.6714 NPC470585
Remote Similarity 0.6714 NPC234337
Remote Similarity 0.6714 NPC183339
Remote Similarity 0.6713 NPC236189
Remote Similarity 0.6713 NPC142956
Remote Similarity 0.6713 NPC295664
Remote Similarity 0.6712 NPC117899
Remote Similarity 0.6692 NPC269023
Remote Similarity 0.6692 NPC99846
Remote Similarity 0.6692 NPC247976
Remote Similarity 0.6691 NPC474890
Remote Similarity 0.6691 NPC161943
Remote Similarity 0.6691 NPC67377
Remote Similarity 0.6691 NPC273282
Remote Similarity 0.6667 NPC42211
Remote Similarity 0.6667 NPC79496
Remote Similarity 0.6667 NPC280789
Remote Similarity 0.6667 NPC83718
Remote Similarity 0.6667 NPC225243
Remote Similarity 0.6667 NPC282895
Remote Similarity 0.6667 NPC37914
Remote Similarity 0.6667 NPC172925
Remote Similarity 0.6667 NPC70624
Remote Similarity 0.6667 NPC158282
Remote Similarity 0.6644 NPC225051
Remote Similarity 0.6644 NPC193203
Remote Similarity 0.6644 NPC96024
Remote Similarity 0.6643 NPC12824
Remote Similarity 0.6643 NPC202015
Remote Similarity 0.6643 NPC472708
Remote Similarity 0.6643 NPC318067
Remote Similarity 0.6642 NPC210092
Remote Similarity 0.6642 NPC306740
Remote Similarity 0.6642 NPC93181
Remote Similarity 0.6642 NPC474685
Remote Similarity 0.6642 NPC274839
Remote Similarity 0.6641 NPC329282
Remote Similarity 0.6622 NPC474517
Remote Similarity 0.6622 NPC72669
Remote Similarity 0.662 NPC369
Remote Similarity 0.662 NPC293831
Remote Similarity 0.6618 NPC470253
Remote Similarity 0.6618 NPC143768
Remote Similarity 0.6615 NPC188895
Remote Similarity 0.6613 NPC86670
Remote Similarity 0.6613 NPC274455
Remote Similarity 0.6613 NPC70940
Remote Similarity 0.66 NPC161964
Remote Similarity 0.66 NPC287604
Remote Similarity 0.66 NPC477594
Remote Similarity 0.66 NPC472262
Remote Similarity 0.6599 NPC34414
Remote Similarity 0.6599 NPC146647
Remote Similarity 0.6599 NPC276238
Remote Similarity 0.6597 NPC173978
Remote Similarity 0.6596 NPC232958
Remote Similarity 0.6594 NPC322197
Remote Similarity 0.6591 NPC269457
Remote Similarity 0.6591 NPC134120
Remote Similarity 0.6589 NPC325497
Remote Similarity 0.6589 NPC118343
Remote Similarity 0.6579 NPC245923
Remote Similarity 0.6577 NPC58685
Remote Similarity 0.6575 NPC78364
Remote Similarity 0.6575 NPC84672
Remote Similarity 0.6575 NPC69424
Remote Similarity 0.6575 NPC176130
Remote Similarity 0.6571 NPC328694
Remote Similarity 0.6571 NPC318173
Remote Similarity 0.6569 NPC153053
Remote Similarity 0.6569 NPC211421
Remote Similarity 0.6567 NPC85493
Remote Similarity 0.6562 NPC289201
Remote Similarity 0.6558 NPC315578
Remote Similarity 0.6557 NPC318107
Remote Similarity 0.6556 NPC477596
Remote Similarity 0.6556 NPC283088
Remote Similarity 0.6554 NPC55949
Remote Similarity 0.6554 NPC72915
Remote Similarity 0.6549 NPC165197
Remote Similarity 0.6547 NPC242764
Remote Similarity 0.6547 NPC105141
Remote Similarity 0.6547 NPC469843
Remote Similarity 0.6544 NPC474689
Remote Similarity 0.6544 NPC268388
Remote Similarity 0.6544 NPC292834
Remote Similarity 0.6544 NPC321852
Remote Similarity 0.6541 NPC100767
Remote Similarity 0.6538 NPC469481
Remote Similarity 0.6538 NPC225079
Remote Similarity 0.6536 NPC4214
Remote Similarity 0.6535 NPC130398
Remote Similarity 0.6533 NPC115458
Remote Similarity 0.6533 NPC48929
Remote Similarity 0.6533 NPC203486
Remote Similarity 0.6533 NPC126516
Remote Similarity 0.6533 NPC329913
Remote Similarity 0.6531 NPC282923
Remote Similarity 0.6528 NPC328107
Remote Similarity 0.6528 NPC174991
Remote Similarity 0.6525 NPC42657
Remote Similarity 0.6522 NPC474095
Remote Similarity 0.6522 NPC215419
Remote Similarity 0.6522 NPC228936
Remote Similarity 0.6519 NPC273837
Remote Similarity 0.6513 NPC474813
Remote Similarity 0.6513 NPC155211
Remote Similarity 0.6512 NPC78701
Remote Similarity 0.6512 NPC35448
Remote Similarity 0.6507 NPC254492
Remote Similarity 0.6503 NPC25168
Remote Similarity 0.6503 NPC120545
Remote Similarity 0.6503 NPC162935
Remote Similarity 0.6503 NPC249340
Remote Similarity 0.65 NPC469574
Remote Similarity 0.6496 NPC272524
Remote Similarity 0.6494 NPC26924
Remote Similarity 0.6493 NPC141523
Remote Similarity 0.6493 NPC211439
Remote Similarity 0.649 NPC288089
Remote Similarity 0.6486 NPC471832
Remote Similarity 0.6483 NPC199273
Remote Similarity 0.6479 NPC280827
Remote Similarity 0.6479 NPC243059
Remote Similarity 0.6471 NPC210089
Remote Similarity 0.6471 NPC260818
Remote Similarity 0.6471 NPC116842
Remote Similarity 0.6471 NPC477592
Remote Similarity 0.6466 NPC471186
Remote Similarity 0.6466 NPC209632
Remote Similarity 0.6466 NPC172483
Remote Similarity 0.6463 NPC428300

Drug Structure

External Identifiers

TTD   DIB001852
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  424.15
ALogP  2.1144
MLogP  4.21
XLogP  10.464
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  62.6
RO5 Violation  1