Natural Product: NPC73050

Natural Product ID:  NPC73050
Common Name:   19-Oxobufalin
IUPAC Name:   (3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Synonyms:   19-Oxobufalin
Molecular Formula:   C24H32O5
Standard InCHIKey:  STSJQAAJJHGCMJ-KLAFWMLLSA-N
Standard InCHI:  InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17+,18-,19+,20-,22-,23-,24+/m1/s1
Canonical SMILES:  O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO7884 Centaurea amara Species Asteraceae Eukaryota UNPD*
NPO223 Rhaponticum carthamoides Species Asteraceae Eukaryota UNPD*
NPO26231 Vicia villosa Species Fabaceae Eukaryota UNPD*
NPO10043 Phebalium ozothamnoides Species Rutaceae Eukaryota UNPD*
NPO6011 Pleurotus citrinopileatus Species Pleurotaceae Eukaryota UNPD*
NPO7543 Haplopappus venetus Species Asteraceae Eukaryota UNPD*
NPO9576 Bufo bufo Species Bufonidae Eukaryota UNPD*
NPO2498 Kochia trichophylla Species Chenopodiaceae Eukaryota UNPD*
NPO21463 Aruncus dioicus Species Rosaceae Eukaryota UNPD*
NPO664 Potentilla multifida Species Rosaceae Eukaryota UNPD*
NPO11885 Dysoxylum lenticellatum Species Meliaceae Eukaryota UNPD*
NPO12735 Halimeda macroloba Species Halimedaceae Eukaryota UNPD*
NPO11981 Bufo gargarizans Species Bufonidae Eukaryota TCMID*
NPO8733 Duttaphrynus melanostictus Species Bufonidae Eukaryota TCMID*
NPO4797 Gavia immer Species Gaviidae Eukaryota UNPD*
NPO12952 Cabucala madagascariensis Species Apocynaceae Eukaryota UNPD*
NPO2917 Artemisia oranensis Species Asteraceae Eukaryota UNPD*
NPO11515 Streptomyces plumbeus Species Streptomycetaceae Bacteria UNPD*
NPO6887 Lytanthus salicinus NA NA NA UNPD*
NPO10672 Vitex megapotamica Species Lamiaceae Eukaryota UNPD*
NPO3983 Piper futokadsura Species Piperaceae Eukaryota UNPD*
NPO12012 Saururus cernuus Species Saururaceae Eukaryota UNPD*
NPO18636 Hesperocyparis macrocarpa Species Cupressaceae Eukaryota UNPD*
NPO19205 Buxus sempervirens Species Buxaceae Eukaryota UNPD*
NPO5177 Lecanora conizaeoides Species Lecanoraceae Eukaryota UNPD*
NPO9398 Cortinarius rubellus Species Cortinariaceae Eukaryota UNPD*
NPO12250 Strychnos fendleri Species Loganiaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 < 0.01 ug/ml 11575946
NPT1366 Cell Line MH60 Mus musculus IC50 > 25 ug/ml 11575946
NPT1081 Cell Line BXPC-3 Homo sapiens IC50 = 0.014 ug/ml 11575946
NPT83 Cell Line MCF7 Homo sapiens IC50 = 0.0072 ug/ml 11575946
NPT395 Cell Line SF-268 Homo sapiens IC50 = 0.0047 ug/ml 11575946
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 0.018 ug/ml 11575946
NPT575 Cell Line KM-20L2 Homo sapiens IC50 = 0.0082 ug/ml 11575946
NPT90 Cell Line DU-145 Homo sapiens IC50 = 0.0046 ug/ml 11575946

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC73050 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9455 High Similarity NPC184555
0.934 High Similarity NPC16270
0.9204 High Similarity NPC55602
0.9143 High Similarity NPC189863
0.9135 High Similarity NPC171014
0.8962 High Similarity NPC295843
0.8957 High Similarity NPC233041
0.8929 High Similarity NPC146786
0.8879 High Similarity NPC79298
0.8879 High Similarity NPC159499
0.8879 High Similarity NPC43063
0.8796 High Similarity NPC304276
0.8796 High Similarity NPC275060
0.8796 High Similarity NPC137462
0.8785 High Similarity NPC266570
0.8772 High Similarity NPC145074
0.8772 High Similarity NPC114939
0.8772 High Similarity NPC41123
0.8716 High Similarity NPC75389
0.8636 High Similarity NPC103491
0.8636 High Similarity NPC12795
0.8571 High Similarity NPC57079
0.8571 High Similarity NPC108368
0.8559 High Similarity NPC183603
0.8525 High Similarity NPC248703
0.8519 High Similarity NPC165969
0.85 High Similarity NPC221414
0.8482 Intermediate Similarity NPC44537
0.8455 Intermediate Similarity NPC177064
0.8426 Intermediate Similarity NPC112009
0.8421 Intermediate Similarity NPC72772
0.8421 Intermediate Similarity NPC469794
0.8421 Intermediate Similarity NPC196931
0.8411 Intermediate Similarity NPC168319
0.8411 Intermediate Similarity NPC194028
0.8407 Intermediate Similarity NPC171126
0.8407 Intermediate Similarity NPC154815
0.8407 Intermediate Similarity NPC241977
0.839 Intermediate Similarity NPC6193
0.8387 Intermediate Similarity NPC289700
0.8387 Intermediate Similarity NPC62172
0.8361 Intermediate Similarity NPC155529
0.8349 Intermediate Similarity NPC472868
0.8319 Intermediate Similarity NPC247760
0.8318 Intermediate Similarity NPC201406
0.8273 Intermediate Similarity NPC478052
0.8257 Intermediate Similarity NPC180204
0.8254 Intermediate Similarity NPC75616
0.8241 Intermediate Similarity NPC310981
0.823 Intermediate Similarity NPC474315
0.8208 Intermediate Similarity NPC250757
0.8208 Intermediate Similarity NPC471039
0.8208 Intermediate Similarity NPC301534
0.8198 Intermediate Similarity NPC179380
0.8198 Intermediate Similarity NPC475294
0.819 Intermediate Similarity NPC157380
0.819 Intermediate Similarity NPC185287
0.8165 Intermediate Similarity NPC114540
0.8165 Intermediate Similarity NPC155332
0.8165 Intermediate Similarity NPC32577
0.816 Intermediate Similarity NPC158350
0.8158 Intermediate Similarity NPC475970
0.8158 Intermediate Similarity NPC476163
0.8158 Intermediate Similarity NPC100267
0.8158 Intermediate Similarity NPC475524
0.8136 Intermediate Similarity NPC476962
0.8131 Intermediate Similarity NPC253826
0.812 Intermediate Similarity NPC257457
0.812 Intermediate Similarity NPC16701
0.812 Intermediate Similarity NPC311554
0.8108 Intermediate Similarity NPC60681
0.8103 Intermediate Similarity NPC190286
0.8095 Intermediate Similarity NPC127656
0.8087 Intermediate Similarity NPC122056
0.8073 Intermediate Similarity NPC282524
0.8073 Intermediate Similarity NPC471412
0.8067 Intermediate Similarity NPC312481
0.8056 Intermediate Similarity NPC98868
0.8056 Intermediate Similarity NPC477854
0.8051 Intermediate Similarity NPC305260
0.8051 Intermediate Similarity NPC35171
0.8051 Intermediate Similarity NPC213761
0.8051 Intermediate Similarity NPC270850
0.8051 Intermediate Similarity NPC264954
0.8051 Intermediate Similarity NPC278681
0.8051 Intermediate Similarity NPC475041
0.8037 Intermediate Similarity NPC160056
0.8037 Intermediate Similarity NPC78473
0.8036 Intermediate Similarity NPC263729
0.8036 Intermediate Similarity NPC330011
0.8036 Intermediate Similarity NPC329048
0.8036 Intermediate Similarity NPC44063
0.8034 Intermediate Similarity NPC476959
0.8019 Intermediate Similarity NPC471040
0.8019 Intermediate Similarity NPC299100
0.8017 Intermediate Similarity NPC67259
0.8017 Intermediate Similarity NPC147912
0.8 Intermediate Similarity NPC185530
0.8 Intermediate Similarity NPC69291
0.8 Intermediate Similarity NPC221144
0.7983 Intermediate Similarity NPC79579
0.7983 Intermediate Similarity NPC474370
0.7983 Intermediate Similarity NPC112936
0.7983 Intermediate Similarity NPC257610
0.7982 Intermediate Similarity NPC251680
0.7982 Intermediate Similarity NPC35751
0.7982 Intermediate Similarity NPC37116
0.7982 Intermediate Similarity NPC471413
0.7982 Intermediate Similarity NPC266955
0.7982 Intermediate Similarity NPC117685
0.7982 Intermediate Similarity NPC197428
0.7966 Intermediate Similarity NPC153440
0.7965 Intermediate Similarity NPC275539
0.7965 Intermediate Similarity NPC472825
0.7965 Intermediate Similarity NPC189075
0.7963 Intermediate Similarity NPC126815
0.7963 Intermediate Similarity NPC291634
0.7951 Intermediate Similarity NPC469750
0.7951 Intermediate Similarity NPC250556
0.7949 Intermediate Similarity NPC148458
0.7949 Intermediate Similarity NPC476963
0.7949 Intermediate Similarity NPC298278
0.7946 Intermediate Similarity NPC478208
0.7946 Intermediate Similarity NPC34768
0.7944 Intermediate Similarity NPC180950
0.7934 Intermediate Similarity NPC473979
0.7934 Intermediate Similarity NPC204812
0.7928 Intermediate Similarity NPC475526
0.7928 Intermediate Similarity NPC72151
0.7928 Intermediate Similarity NPC297617
0.7928 Intermediate Similarity NPC176883
0.7928 Intermediate Similarity NPC329345
0.7928 Intermediate Similarity NPC473283
0.7928 Intermediate Similarity NPC26478
0.7925 Intermediate Similarity NPC472871
0.7917 Intermediate Similarity NPC46570
0.7909 Intermediate Similarity NPC268829
0.7909 Intermediate Similarity NPC224720
0.7909 Intermediate Similarity NPC25177
0.7909 Intermediate Similarity NPC476240
0.7909 Intermediate Similarity NPC476223
0.7909 Intermediate Similarity NPC247701
0.7909 Intermediate Similarity NPC222875
0.7909 Intermediate Similarity NPC295110
0.7909 Intermediate Similarity NPC474327
0.7909 Intermediate Similarity NPC115899
0.7899 Intermediate Similarity NPC5292
0.7895 Intermediate Similarity NPC2766
0.7895 Intermediate Similarity NPC475065
0.7895 Intermediate Similarity NPC228477
0.7895 Intermediate Similarity NPC285298
0.7895 Intermediate Similarity NPC137911
0.7895 Intermediate Similarity NPC257082
0.7895 Intermediate Similarity NPC475941
0.7895 Intermediate Similarity NPC474901
0.789 Intermediate Similarity NPC235464
0.789 Intermediate Similarity NPC166745
0.789 Intermediate Similarity NPC114274
0.789 Intermediate Similarity NPC194196
0.789 Intermediate Similarity NPC197386
0.789 Intermediate Similarity NPC48647
0.789 Intermediate Similarity NPC186810
0.789 Intermediate Similarity NPC218107
0.789 Intermediate Similarity NPC92275
0.7886 Intermediate Similarity NPC179412
0.7886 Intermediate Similarity NPC471356
0.7881 Intermediate Similarity NPC470959
0.7881 Intermediate Similarity NPC239273
0.7881 Intermediate Similarity NPC470492
0.7881 Intermediate Similarity NPC140055
0.7881 Intermediate Similarity NPC286528
0.7881 Intermediate Similarity NPC476965
0.7881 Intermediate Similarity NPC20302
0.7881 Intermediate Similarity NPC471854
0.7881 Intermediate Similarity NPC167606
0.7876 Intermediate Similarity NPC110496
0.787 Intermediate Similarity NPC471153
0.787 Intermediate Similarity NPC477853
0.787 Intermediate Similarity NPC249954
0.787 Intermediate Similarity NPC16967
0.787 Intermediate Similarity NPC190713
0.7869 Intermediate Similarity NPC241456
0.7869 Intermediate Similarity NPC32868
0.7863 Intermediate Similarity NPC470953
0.7851 Intermediate Similarity NPC88326
0.7851 Intermediate Similarity NPC107493
0.7851 Intermediate Similarity NPC153700
0.7851 Intermediate Similarity NPC269642
0.785 Intermediate Similarity NPC201725
0.785 Intermediate Similarity NPC191521
0.785 Intermediate Similarity NPC91010
0.785 Intermediate Similarity NPC469406
0.7845 Intermediate Similarity NPC264634
0.7845 Intermediate Similarity NPC191620
0.7845 Intermediate Similarity NPC4573
0.7845 Intermediate Similarity NPC277769
0.7845 Intermediate Similarity NPC147180
0.7845 Intermediate Similarity NPC90952
0.7838 Intermediate Similarity NPC320447
0.7838 Intermediate Similarity NPC136289

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC73050 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8125 Intermediate Similarity NPD6881 Approved
0.8125 Intermediate Similarity NPD6899 Approved
0.8056 Intermediate Similarity NPD7638 Approved
0.8036 Intermediate Similarity NPD5697 Approved
0.7982 Intermediate Similarity NPD7290 Approved
0.7982 Intermediate Similarity NPD7640 Approved
0.7982 Intermediate Similarity NPD7639 Approved
0.7982 Intermediate Similarity NPD7102 Approved
0.7982 Intermediate Similarity NPD6883 Approved
0.7965 Intermediate Similarity NPD6011 Approved
0.7951 Intermediate Similarity NPD7507 Approved
0.7946 Intermediate Similarity NPD6675 Approved
0.7946 Intermediate Similarity NPD6402 Approved
0.7946 Intermediate Similarity NPD7128 Approved
0.7946 Intermediate Similarity NPD5739 Approved
0.7913 Intermediate Similarity NPD8130 Phase 1
0.7913 Intermediate Similarity NPD6869 Approved
0.7913 Intermediate Similarity NPD6649 Approved
0.7913 Intermediate Similarity NPD6847 Approved
0.7913 Intermediate Similarity NPD6650 Approved
0.7913 Intermediate Similarity NPD6617 Approved
0.7895 Intermediate Similarity NPD6013 Approved
0.7895 Intermediate Similarity NPD6012 Approved
0.7895 Intermediate Similarity NPD6014 Approved
0.7881 Intermediate Similarity NPD7115 Discovery
0.7845 Intermediate Similarity NPD6882 Approved
0.7845 Intermediate Similarity NPD8297 Approved
0.7838 Intermediate Similarity NPD5211 Phase 2
0.783 Intermediate Similarity NPD6079 Approved
0.7818 Intermediate Similarity NPD5285 Approved
0.7818 Intermediate Similarity NPD5286 Approved
0.7818 Intermediate Similarity NPD4696 Approved
0.7807 Intermediate Similarity NPD7320 Approved
0.776 Intermediate Similarity NPD7319 Approved
0.7748 Intermediate Similarity NPD5223 Approved
0.7739 Intermediate Similarity NPD6372 Approved
0.7739 Intermediate Similarity NPD6373 Approved
0.7719 Intermediate Similarity NPD5701 Approved
0.7699 Intermediate Similarity NPD5141 Approved
0.7679 Intermediate Similarity NPD5225 Approved
0.7679 Intermediate Similarity NPD5226 Approved
0.7679 Intermediate Similarity NPD4633 Approved
0.7679 Intermediate Similarity NPD5224 Approved
0.7642 Intermediate Similarity NPD5328 Approved
0.7636 Intermediate Similarity NPD4755 Approved
0.7627 Intermediate Similarity NPD4632 Approved
0.7623 Intermediate Similarity NPD7503 Approved
0.7611 Intermediate Similarity NPD5175 Approved
0.7611 Intermediate Similarity NPD5174 Approved
0.7607 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD5222 Approved
0.7545 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD4697 Phase 3
0.7545 Intermediate Similarity NPD5221 Approved
0.7542 Intermediate Similarity NPD6053 Discontinued
0.7521 Intermediate Similarity NPD6335 Approved
0.75 Intermediate Similarity NPD7515 Phase 2
0.75 Intermediate Similarity NPD4700 Approved
0.7477 Intermediate Similarity NPD6084 Phase 2
0.7477 Intermediate Similarity NPD5173 Approved
0.7477 Intermediate Similarity NPD6083 Phase 2
0.7459 Intermediate Similarity NPD7101 Approved
0.7459 Intermediate Similarity NPD7100 Approved
0.7438 Intermediate Similarity NPD6009 Approved
0.7438 Intermediate Similarity NPD6317 Approved
0.7431 Intermediate Similarity NPD4202 Approved
0.7429 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD6314 Approved
0.7377 Intermediate Similarity NPD6313 Approved
0.7368 Intermediate Similarity NPD7632 Discontinued
0.7364 Intermediate Similarity NPD7748 Approved
0.7355 Intermediate Similarity NPD6274 Approved
0.735 Intermediate Similarity NPD4729 Approved
0.735 Intermediate Similarity NPD4730 Approved
0.7339 Intermediate Similarity NPD5284 Approved
0.7339 Intermediate Similarity NPD5281 Approved
0.7304 Intermediate Similarity NPD4754 Approved
0.7266 Intermediate Similarity NPD7736 Approved
0.7258 Intermediate Similarity NPD6319 Approved
0.7238 Intermediate Similarity NPD4788 Approved
0.7227 Intermediate Similarity NPD4634 Approved
0.7227 Intermediate Similarity NPD5250 Approved
0.7227 Intermediate Similarity NPD5247 Approved
0.7227 Intermediate Similarity NPD5249 Phase 3
0.7227 Intermediate Similarity NPD5248 Approved
0.7227 Intermediate Similarity NPD5251 Approved
0.7227 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD5169 Approved
0.7227 Intermediate Similarity NPD5135 Approved
0.7222 Intermediate Similarity NPD7604 Phase 2
0.7213 Intermediate Similarity NPD6868 Approved
0.7203 Intermediate Similarity NPD5128 Approved
0.72 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD5983 Phase 2
0.7196 Intermediate Similarity NPD5330 Approved
0.7196 Intermediate Similarity NPD6409 Approved
0.7196 Intermediate Similarity NPD6684 Approved
0.7196 Intermediate Similarity NPD7146 Approved
0.7196 Intermediate Similarity NPD3618 Phase 1
0.7196 Intermediate Similarity NPD7521 Approved
0.7196 Intermediate Similarity NPD7334 Approved
0.7182 Intermediate Similarity NPD5693 Phase 1
0.7182 Intermediate Similarity NPD8035 Phase 2
0.7182 Intermediate Similarity NPD8034 Phase 2
0.7179 Intermediate Similarity NPD4767 Approved
0.7179 Intermediate Similarity NPD4768 Approved
0.7179 Intermediate Similarity NPD6008 Approved
0.717 Intermediate Similarity NPD3133 Approved
0.717 Intermediate Similarity NPD3665 Phase 1
0.717 Intermediate Similarity NPD3666 Approved
0.7168 Intermediate Similarity NPD7902 Approved
0.7167 Intermediate Similarity NPD5215 Approved
0.7167 Intermediate Similarity NPD5127 Approved
0.7167 Intermediate Similarity NPD5216 Approved
0.7167 Intermediate Similarity NPD5217 Approved
0.7165 Intermediate Similarity NPD7492 Approved
0.7156 Intermediate Similarity NPD4753 Phase 2
0.7143 Intermediate Similarity NPD5695 Phase 3
0.7143 Intermediate Similarity NPD5210 Approved
0.7143 Intermediate Similarity NPD4629 Approved
0.7143 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD3573 Approved
0.712 Intermediate Similarity NPD6054 Approved
0.7117 Intermediate Similarity NPD6399 Phase 3
0.7109 Intermediate Similarity NPD6616 Approved
0.7109 Intermediate Similarity NPD6336 Discontinued
0.7105 Intermediate Similarity NPD5696 Approved
0.7097 Intermediate Similarity NPD7327 Approved
0.7097 Intermediate Similarity NPD7328 Approved
0.7091 Intermediate Similarity NPD5785 Approved
0.7064 Intermediate Similarity NPD6903 Approved
0.7063 Intermediate Similarity NPD6909 Approved
0.7063 Intermediate Similarity NPD6908 Approved
0.7054 Intermediate Similarity NPD7078 Approved
0.704 Intermediate Similarity NPD7516 Approved
0.7027 Intermediate Similarity NPD6050 Approved
0.7027 Intermediate Similarity NPD5694 Approved
0.7021 Intermediate Similarity NPD7236 Approved
0.7009 Intermediate Similarity NPD4786 Approved
0.7008 Intermediate Similarity NPD6370 Approved
0.7 Intermediate Similarity NPD6904 Approved
0.7 Intermediate Similarity NPD6673 Approved
0.7 Intermediate Similarity NPD6051 Approved
0.7 Intermediate Similarity NPD6080 Approved
0.6992 Remote Similarity NPD5167 Approved
0.6984 Remote Similarity NPD8377 Approved
0.6984 Remote Similarity NPD8294 Approved
0.6981 Remote Similarity NPD4223 Phase 3
0.6981 Remote Similarity NPD4221 Approved
0.6981 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6957 Remote Similarity NPD4225 Approved
0.6952 Remote Similarity NPD7525 Registered
0.6944 Remote Similarity NPD5329 Approved
0.6937 Remote Similarity NPD5207 Approved
0.6937 Remote Similarity NPD5692 Phase 3
0.6929 Remote Similarity NPD8379 Approved
0.6929 Remote Similarity NPD6016 Approved
0.6929 Remote Similarity NPD8296 Approved
0.6929 Remote Similarity NPD6015 Approved
0.6929 Remote Similarity NPD8033 Approved
0.6929 Remote Similarity NPD8335 Approved
0.6929 Remote Similarity NPD8380 Approved
0.6929 Remote Similarity NPD8378 Approved
0.6917 Remote Similarity NPD5168 Approved
0.6909 Remote Similarity NPD5737 Approved
0.6909 Remote Similarity NPD6672 Approved
0.6903 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6903 Remote Similarity NPD7900 Approved
0.6881 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6881 Remote Similarity NPD4694 Approved
0.6881 Remote Similarity NPD5280 Approved
0.6881 Remote Similarity NPD5690 Phase 2
0.6881 Remote Similarity NPD5279 Phase 3
0.6875 Remote Similarity NPD5988 Approved
0.6875 Remote Similarity NPD6411 Approved
0.6852 Remote Similarity NPD4197 Approved
0.685 Remote Similarity NPD6059 Approved
0.6847 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6822 Remote Similarity NPD3667 Approved
0.6794 Remote Similarity NPD8293 Discontinued
0.6789 Remote Similarity NPD1694 Approved
0.6781 Remote Similarity NPD7239 Suspended
0.6777 Remote Similarity NPD6686 Approved
0.6759 Remote Similarity NPD5362 Discontinued
0.6757 Remote Similarity NPD5208 Approved
0.6754 Remote Similarity NPD6001 Approved
0.6731 Remote Similarity NPD6117 Approved
0.6727 Remote Similarity NPD4689 Approved
0.6727 Remote Similarity NPD5205 Approved
0.6727 Remote Similarity NPD4693 Phase 3
0.6727 Remote Similarity NPD4688 Approved
0.6727 Remote Similarity NPD6098 Approved
0.6727 Remote Similarity NPD4138 Approved
0.6727 Remote Similarity NPD4690 Approved
0.6726 Remote Similarity NPD7637 Suspended
0.6721 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6698 Remote Similarity NPD4195 Approved
0.6696 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6696 Remote Similarity NPD6101 Approved

Structure

External Identifiers

PubChem CID   10883889
ChEMBL   CHEMBL465906
ZINC  

Physicochemical Properties

Molecular Weight:  400.22
ALogP:  -0.9317
MLogP:  3.55
XLogP:  2.678
# Rotatable Bonds:  5
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  29

Download Data

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Biological Activities  
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