Drug Information

Drug ID:  NPD7242
Drug Name:  Avatrombopag
Molecular Formula:  C29H34Cl2N6O3S2
Canonical SMILES:  OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=Nc1sc(c(n1)c1scc(c1)Cl)N1CCN(CC1)C1CCCCC1)O
Standard InCHI:  InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
Standard InCHIKey:  OFZJKCQENFPZBH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7242

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
Remote Similarity 0.6667 NPC478030
Remote Similarity 0.6568 NPC143325
Remote Similarity 0.6562 NPC39092
Remote Similarity 0.636 NPC477420
Remote Similarity 0.636 NPC477418
Remote Similarity 0.6318 NPC182507
Remote Similarity 0.6283 NPC41982
Remote Similarity 0.6266 NPC214827
Remote Similarity 0.6266 NPC314930
Remote Similarity 0.6234 NPC49051
Remote Similarity 0.6189 NPC475024
Remote Similarity 0.6157 NPC107160
Remote Similarity 0.6154 NPC472289
Remote Similarity 0.6125 NPC313421
Remote Similarity 0.6122 NPC295452
Remote Similarity 0.6122 NPC171393
Remote Similarity 0.6087 NPC216221
Remote Similarity 0.6085 NPC188104
Remote Similarity 0.6064 NPC282247
Remote Similarity 0.6058 NPC75609
Remote Similarity 0.6058 NPC140284
Remote Similarity 0.6047 NPC77022
Remote Similarity 0.6024 NPC471603
Remote Similarity 0.6017 NPC474916
Remote Similarity 0.6014 NPC477633
Remote Similarity 0.6008 NPC469308
Remote Similarity 0.6008 NPC297862
Remote Similarity 0.6 NPC253987
Remote Similarity 0.5992 NPC476041
Remote Similarity 0.5992 NPC304926
Remote Similarity 0.5985 NPC116622
Remote Similarity 0.597 NPC315126
Remote Similarity 0.597 NPC314774
Remote Similarity 0.5969 NPC476491
Remote Similarity 0.5968 NPC149014
Remote Similarity 0.5968 NPC473310
Remote Similarity 0.5957 NPC469938
Remote Similarity 0.5953 NPC19170
Remote Similarity 0.5952 NPC177996
Remote Similarity 0.5952 NPC147983
Remote Similarity 0.5949 NPC150447
Remote Similarity 0.5947 NPC178664
Remote Similarity 0.5941 NPC153400
Remote Similarity 0.5939 NPC165743
Remote Similarity 0.593 NPC2497
Remote Similarity 0.5929 NPC173344
Remote Similarity 0.5922 NPC478011
Remote Similarity 0.5922 NPC478012
Remote Similarity 0.5916 NPC63279
Remote Similarity 0.5914 NPC130570
Remote Similarity 0.5911 NPC324815
Remote Similarity 0.5909 NPC272483
Remote Similarity 0.5903 NPC197881
Remote Similarity 0.5901 NPC314176
Remote Similarity 0.5899 NPC314056
Remote Similarity 0.5894 NPC138562
Remote Similarity 0.5894 NPC297642
Remote Similarity 0.5882 NPC250178
Remote Similarity 0.5862 NPC477175
Remote Similarity 0.5862 NPC150048
Remote Similarity 0.5862 NPC203754
Remote Similarity 0.5862 NPC470730
Remote Similarity 0.5855 NPC164228
Remote Similarity 0.5854 NPC57398
Remote Similarity 0.584 NPC475859
Remote Similarity 0.584 NPC475969
Remote Similarity 0.5836 NPC478013
Remote Similarity 0.5833 NPC75726
Remote Similarity 0.5833 NPC110602
Remote Similarity 0.5833 NPC31385
Remote Similarity 0.5827 NPC41679
Remote Similarity 0.5823 NPC473362
Remote Similarity 0.5823 NPC166492
Remote Similarity 0.5819 NPC317054
Remote Similarity 0.5813 NPC54537
Remote Similarity 0.5808 NPC103687
Remote Similarity 0.5808 NPC132631
Remote Similarity 0.5808 NPC153467
Remote Similarity 0.5806 NPC473376
Remote Similarity 0.5802 NPC69843
Remote Similarity 0.5798 NPC62749
Remote Similarity 0.5789 NPC477634
Remote Similarity 0.5776 NPC74619
Remote Similarity 0.5766 NPC75498
Remote Similarity 0.5763 NPC156003
Remote Similarity 0.5762 NPC473312
Remote Similarity 0.5761 NPC239660
Remote Similarity 0.5761 NPC106235
Remote Similarity 0.5756 NPC96016
Remote Similarity 0.5755 NPC265576
Remote Similarity 0.5753 NPC327095
Remote Similarity 0.5753 NPC312942
Remote Similarity 0.5751 NPC477635
Remote Similarity 0.5751 NPC477630
Remote Similarity 0.5739 NPC475920
Remote Similarity 0.5736 NPC220852
Remote Similarity 0.5732 NPC293917
Remote Similarity 0.5731 NPC229893
Remote Similarity 0.5731 NPC242923
Remote Similarity 0.5731 NPC40455
Remote Similarity 0.573 NPC28945
Remote Similarity 0.573 NPC285343
Remote Similarity 0.5725 NPC323244
Remote Similarity 0.5725 NPC250835
Remote Similarity 0.5725 NPC6215
Remote Similarity 0.572 NPC238457
Remote Similarity 0.572 NPC249662
Remote Similarity 0.5714 NPC473317
Remote Similarity 0.5714 NPC472119
Remote Similarity 0.5709 NPC193370
Remote Similarity 0.5703 NPC470731
Remote Similarity 0.5703 NPC200836
Remote Similarity 0.5698 NPC328924
Remote Similarity 0.5692 NPC147810
Remote Similarity 0.569 NPC91895
Remote Similarity 0.5688 NPC477861
Remote Similarity 0.5682 NPC470729
Remote Similarity 0.5682 NPC477176
Remote Similarity 0.568 NPC472259
Remote Similarity 0.5669 NPC124636
Remote Similarity 0.5665 NPC476492
Remote Similarity 0.5664 NPC313966
Remote Similarity 0.5664 NPC314254
Remote Similarity 0.5663 NPC471617
Remote Similarity 0.5663 NPC211813
Remote Similarity 0.5661 NPC329961
Remote Similarity 0.5661 NPC134079
Remote Similarity 0.5661 NPC122427
Remote Similarity 0.566 NPC474877
Remote Similarity 0.566 NPC477177
Remote Similarity 0.566 NPC300114
Remote Similarity 0.566 NPC476451
Remote Similarity 0.566 NPC21461
Remote Similarity 0.566 NPC280852
Remote Similarity 0.5657 NPC475288
Remote Similarity 0.5654 NPC24864
Remote Similarity 0.5654 NPC315467
Remote Similarity 0.5649 NPC125597
Remote Similarity 0.5644 NPC33949
Remote Similarity 0.5643 NPC238242
Remote Similarity 0.564 NPC53144
Remote Similarity 0.5639 NPC89987
Remote Similarity 0.5635 NPC323927
Remote Similarity 0.5632 NPC314882
Remote Similarity 0.563 NPC471614
Remote Similarity 0.5628 NPC212213
Remote Similarity 0.5627 NPC63109
Remote Similarity 0.5625 NPC54744
Remote Similarity 0.5622 NPC29702
Remote Similarity 0.5622 NPC476103
Remote Similarity 0.562 NPC321708
Remote Similarity 0.562 NPC79386
Remote Similarity 0.5618 NPC475070
Remote Similarity 0.5615 NPC165538
Remote Similarity 0.5611 NPC476817
Remote Similarity 0.5611 NPC64216
Remote Similarity 0.5608 NPC477419
Remote Similarity 0.5608 NPC477417
Remote Similarity 0.5607 NPC143533
Remote Similarity 0.5607 NPC48938
Remote Similarity 0.5607 NPC471609
Remote Similarity 0.5607 NPC161143
Remote Similarity 0.5607 NPC478006
Remote Similarity 0.5606 NPC186351
Remote Similarity 0.5603 NPC56233
Remote Similarity 0.5603 NPC98187
Remote Similarity 0.5602 NPC478077
Remote Similarity 0.5602 NPC315062
Remote Similarity 0.5602 NPC160666
Remote Similarity 0.56 NPC193761

Drug Structure

External Identifiers

TTD   DCL000686; DNCL003519
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9852519; 9918581
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  648.15
ALogP  0.2465
MLogP  3.22
XLogP  4.399
HDA  9
HBD  2
Rotatable Bonds  11
TPSA  161.87
RO5 Violation  0