Natural Product: NPC54996

Natural Product ID:  NPC54996
Common Name:   Atractylenolide I
IUPAC Name:   (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
Synonyms:   Atractylenolide I
Molecular Formula:   C15H18O2
Standard InCHIKey:  ZTVSGQPHMUYCRS-SWLSCSKDSA-N
Standard InCHI:  InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
Canonical SMILES:  C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C
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
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota PMID[9544564]
NPO20902 Atractylodes macrocephala Species Asteraceae Eukaryota TCM_Taiwan*
NPO30858 Atractylodes japonica Species Asteraceae Eukaryota TCM_Taiwan*
NPO22562 Atractylodes macrocephala koidz Species Asteraceae Eukaryota TCMSP*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TCMSP*
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota TM-MC*
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota TM-MC*
NPO20902 Atractylodes macrocephala Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1135 Cell Line Hepatocyte Rattus norvegicus Activity = 68 % 6418860
NPT1135 Cell Line Hepatocyte Rattus norvegicus Activity = 107 % 6418860
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens IC50 > 200000 nM 9544564
NPT30 Individual Protein Cyclooxygenase-1 Homo sapiens IC50 > 200000 nM 9544564
NPT2 Others Unspecified Activity = 7.5 % 26988300
NPT2 Others Unspecified Activity = 20.3 % 26988300
NPT2 Others Unspecified Activity = 32.3 % 26988300
NPT2 Others Unspecified Activity > 50 % 26988300
NPT111 Cell Line K562 Homo sapiens Activity > 50 % 26988300
NPT2 Others Unspecified FC = 2 26988300
NPT2 Others Unspecified Activity = 53.3 % 26988300
NPT2 Others Unspecified Activity = 84.3 % 26988300
NPT2 Others Unspecified Activity = 25.6 % 26988300
NPT111 Cell Line K562 Homo sapiens Activity = 13.4 % 26988300
NPT111 Cell Line K562 Homo sapiens Activity = 18.1 % 26988300
NPT2 Others Unspecified Activity = 50 % 26988300
NPT111 Cell Line K562 Homo sapiens FC = 2 26988300
NPT2 Others Unspecified IC50 = 4.23 ug/ml 26988300
NPT2 Others Unspecified IC50 = 14.91 ug/ml 26988300
NPT2 Others Unspecified IC50 = 24.11 ug/ml 26988300
NPT2 Others Unspecified IC50 = 24.44 ug/ml 26988300
NPT2 Others Unspecified IC50 = 37.63 ug/ml 26988300
NPT2 Others Unspecified IC50 = 44.67 ug/ml 26988300

  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 NPC54996 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
0.8831 High Similarity NPC268827
0.8659 High Similarity NPC472302
0.8442 Intermediate Similarity NPC473825
0.8442 Intermediate Similarity NPC189206
0.8333 Intermediate Similarity NPC184737
0.8267 Intermediate Similarity NPC181587
0.8243 Intermediate Similarity NPC232812
0.8214 Intermediate Similarity NPC471956
0.8133 Intermediate Similarity NPC37929
0.8133 Intermediate Similarity NPC64234
0.8133 Intermediate Similarity NPC316029
0.8125 Intermediate Similarity NPC10636
0.8095 Intermediate Similarity NPC125925
0.8072 Intermediate Similarity NPC189311
0.8023 Intermediate Similarity NPC280149
0.8023 Intermediate Similarity NPC221111
0.7975 Intermediate Similarity NPC316500
0.7931 Intermediate Similarity NPC2882
0.7927 Intermediate Similarity NPC200513
0.7927 Intermediate Similarity NPC186276
0.7927 Intermediate Similarity NPC471218
0.7875 Intermediate Similarity NPC471220
0.7867 Intermediate Similarity NPC313444
0.7865 Intermediate Similarity NPC295347
0.7857 Intermediate Similarity NPC472442
0.7848 Intermediate Similarity NPC4509
0.7841 Intermediate Similarity NPC472954
0.7838 Intermediate Similarity NPC116013
0.7831 Intermediate Similarity NPC472440
0.7831 Intermediate Similarity NPC311070
0.7831 Intermediate Similarity NPC12283
0.7831 Intermediate Similarity NPC193198
0.7831 Intermediate Similarity NPC477124
0.7831 Intermediate Similarity NPC474193
0.7831 Intermediate Similarity NPC22611
0.7816 Intermediate Similarity NPC212679
0.7816 Intermediate Similarity NPC220454
0.7816 Intermediate Similarity NPC310479
0.7816 Intermediate Similarity NPC182136
0.7816 Intermediate Similarity NPC469595
0.7805 Intermediate Similarity NPC282293
0.7791 Intermediate Similarity NPC226863
0.7778 Intermediate Similarity NPC260796
0.7778 Intermediate Similarity NPC16967
0.7778 Intermediate Similarity NPC150646
0.7765 Intermediate Similarity NPC471219
0.7763 Intermediate Similarity NPC265574
0.7753 Intermediate Similarity NPC191521
0.7738 Intermediate Similarity NPC30486
0.7738 Intermediate Similarity NPC96055
0.7738 Intermediate Similarity NPC318515
0.7711 Intermediate Similarity NPC268122
0.7711 Intermediate Similarity NPC16321
0.7701 Intermediate Similarity NPC173042
0.7701 Intermediate Similarity NPC5509
0.7701 Intermediate Similarity NPC284561
0.7692 Intermediate Similarity NPC208094
0.7683 Intermediate Similarity NPC195424
0.7647 Intermediate Similarity NPC473251
0.7647 Intermediate Similarity NPC65661
0.7647 Intermediate Similarity NPC86316
0.7647 Intermediate Similarity NPC42586
0.7647 Intermediate Similarity NPC106416
0.7647 Intermediate Similarity NPC30984
0.7647 Intermediate Similarity NPC474013
0.764 Intermediate Similarity NPC205034
0.764 Intermediate Similarity NPC162615
0.764 Intermediate Similarity NPC1108
0.764 Intermediate Similarity NPC152778
0.7619 Intermediate Similarity NPC118423
0.7619 Intermediate Similarity NPC472377
0.7619 Intermediate Similarity NPC30502
0.7609 Intermediate Similarity NPC181147
0.76 Intermediate Similarity NPC191233
0.76 Intermediate Similarity NPC315115
0.7564 Intermediate Similarity NPC257618
0.7561 Intermediate Similarity NPC242767
0.7558 Intermediate Similarity NPC131813
0.7556 Intermediate Similarity NPC477129
0.7556 Intermediate Similarity NPC477130
0.7531 Intermediate Similarity NPC316324
0.7531 Intermediate Similarity NPC315394
0.7529 Intermediate Similarity NPC474693
0.7529 Intermediate Similarity NPC475100
0.7529 Intermediate Similarity NPC149869
0.75 Intermediate Similarity NPC472266
0.75 Intermediate Similarity NPC177141
0.75 Intermediate Similarity NPC470734
0.75 Intermediate Similarity NPC178676
0.75 Intermediate Similarity NPC94200
0.7473 Intermediate Similarity NPC474909
0.7473 Intermediate Similarity NPC209355
0.7471 Intermediate Similarity NPC475678
0.7471 Intermediate Similarity NPC473891
0.7471 Intermediate Similarity NPC312561
0.7471 Intermediate Similarity NPC477228
0.7471 Intermediate Similarity NPC476600
0.747 Intermediate Similarity NPC47747
0.7468 Intermediate Similarity NPC222244
0.7468 Intermediate Similarity NPC16349
0.7467 Intermediate Similarity NPC220766
0.7444 Intermediate Similarity NPC475657
0.7444 Intermediate Similarity NPC115021
0.7442 Intermediate Similarity NPC474694
0.7442 Intermediate Similarity NPC473659
0.7442 Intermediate Similarity NPC177932
0.7442 Intermediate Similarity NPC471795
0.7442 Intermediate Similarity NPC475860
0.7436 Intermediate Similarity NPC315597
0.7436 Intermediate Similarity NPC315285
0.7419 Intermediate Similarity NPC278673
0.7416 Intermediate Similarity NPC273199
0.7416 Intermediate Similarity NPC51486
0.7416 Intermediate Similarity NPC280592
0.7416 Intermediate Similarity NPC469372
0.7416 Intermediate Similarity NPC8062
0.7416 Intermediate Similarity NPC213636
0.7416 Intermediate Similarity NPC253177
0.7412 Intermediate Similarity NPC288281
0.7407 Intermediate Similarity NPC473223
0.7407 Intermediate Similarity NPC40353
0.7407 Intermediate Similarity NPC27205
0.7403 Intermediate Similarity NPC476945
0.7391 Intermediate Similarity NPC473153
0.7391 Intermediate Similarity NPC112654
0.7386 Intermediate Similarity NPC24816
0.7386 Intermediate Similarity NPC215831
0.7386 Intermediate Similarity NPC106332
0.7386 Intermediate Similarity NPC472810
0.7386 Intermediate Similarity NPC93411
0.7386 Intermediate Similarity NPC472809
0.7381 Intermediate Similarity NPC40228
0.7381 Intermediate Similarity NPC475665
0.7368 Intermediate Similarity NPC185587
0.7363 Intermediate Similarity NPC120351
0.7363 Intermediate Similarity NPC38830
0.7363 Intermediate Similarity NPC470255
0.7363 Intermediate Similarity NPC471994
0.7363 Intermediate Similarity NPC166143
0.7356 Intermediate Similarity NPC220478
0.7356 Intermediate Similarity NPC168248
0.7342 Intermediate Similarity NPC5734
0.734 Intermediate Similarity NPC54705
0.7333 Intermediate Similarity NPC471329
0.7333 Intermediate Similarity NPC472814
0.7333 Intermediate Similarity NPC177037
0.7333 Intermediate Similarity NPC296114
0.7333 Intermediate Similarity NPC289479
0.7326 Intermediate Similarity NPC32223
0.7326 Intermediate Similarity NPC71626
0.7317 Intermediate Similarity NPC41780
0.7317 Intermediate Similarity NPC97377
0.7317 Intermediate Similarity NPC187568
0.7317 Intermediate Similarity NPC472300
0.7308 Intermediate Similarity NPC470693
0.7303 Intermediate Similarity NPC174342
0.7303 Intermediate Similarity NPC251528
0.7303 Intermediate Similarity NPC73995
0.7303 Intermediate Similarity NPC168131
0.7303 Intermediate Similarity NPC50488
0.7303 Intermediate Similarity NPC474396
0.7294 Intermediate Similarity NPC256112
0.7284 Intermediate Similarity NPC228978
0.7284 Intermediate Similarity NPC65650
0.7283 Intermediate Similarity NPC171395
0.7273 Intermediate Similarity NPC181327
0.7273 Intermediate Similarity NPC171722
0.7273 Intermediate Similarity NPC75315
0.7273 Intermediate Similarity NPC163016
0.7273 Intermediate Similarity NPC471796
0.7263 Intermediate Similarity NPC194028
0.7263 Intermediate Similarity NPC168319
0.7262 Intermediate Similarity NPC233332
0.7262 Intermediate Similarity NPC469802
0.726 Intermediate Similarity NPC133600
0.7253 Intermediate Similarity NPC139692
0.7253 Intermediate Similarity NPC472303
0.725 Intermediate Similarity NPC476489
0.725 Intermediate Similarity NPC476490
0.7241 Intermediate Similarity NPC253604
0.7241 Intermediate Similarity NPC110405
0.7241 Intermediate Similarity NPC471185
0.7237 Intermediate Similarity NPC182794
0.7234 Intermediate Similarity NPC474440
0.7234 Intermediate Similarity NPC92275
0.7229 Intermediate Similarity NPC35574
0.7229 Intermediate Similarity NPC474005
0.7229 Intermediate Similarity NPC169095
0.7229 Intermediate Similarity NPC4827
0.7222 Intermediate Similarity NPC281942
0.7222 Intermediate Similarity NPC78973
0.7222 Intermediate Similarity NPC152467
0.7222 Intermediate Similarity NPC232426
0.7222 Intermediate Similarity NPC212369
0.7222 Intermediate Similarity NPC477782
0.7216 Intermediate Similarity NPC200861
0.7216 Intermediate Similarity NPC472822
0.7215 Intermediate Similarity NPC469660
0.7209 Intermediate Similarity NPC321385
0.7209 Intermediate Similarity NPC42476

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC54996 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
0.7927 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD1694 Approved
0.7284 Intermediate Similarity NPD8039 Approved
0.7143 Intermediate Similarity NPD5693 Phase 1
0.7105 Intermediate Similarity NPD5325 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD5207 Approved
0.7033 Intermediate Similarity NPD5692 Phase 3
0.6966 Remote Similarity NPD7146 Approved
0.6966 Remote Similarity NPD7334 Approved
0.6966 Remote Similarity NPD6684 Approved
0.6966 Remote Similarity NPD5330 Approved
0.6966 Remote Similarity NPD7521 Approved
0.6966 Remote Similarity NPD6409 Approved
0.6957 Remote Similarity NPD6050 Approved
0.6957 Remote Similarity NPD5694 Approved
0.6923 Remote Similarity NPD6051 Approved
0.6897 Remote Similarity NPD5209 Approved
0.6842 Remote Similarity NPD4191 Approved
0.6842 Remote Similarity NPD4193 Approved
0.6842 Remote Similarity NPD4194 Approved
0.6842 Remote Similarity NPD4192 Approved
0.6813 Remote Similarity NPD6903 Approved
0.6813 Remote Similarity NPD5737 Approved
0.6813 Remote Similarity NPD6672 Approved
0.6813 Remote Similarity NPD5208 Approved
0.6813 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6795 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6742 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6739 Remote Similarity NPD6673 Approved
0.6739 Remote Similarity NPD6080 Approved
0.6739 Remote Similarity NPD6904 Approved
0.6703 Remote Similarity NPD3573 Approved
0.6701 Remote Similarity NPD4225 Approved
0.6701 Remote Similarity NPD7638 Approved
0.6633 Remote Similarity NPD7640 Approved
0.6633 Remote Similarity NPD7639 Approved
0.6596 Remote Similarity NPD5281 Approved
0.6596 Remote Similarity NPD5284 Approved
0.6593 Remote Similarity NPD6098 Approved
0.6562 Remote Similarity NPD5654 Approved
0.6559 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6506 Remote Similarity NPD5276 Approved
0.6477 Remote Similarity NPD4695 Discontinued
0.6458 Remote Similarity NPD6001 Approved
0.6429 Remote Similarity NPD5959 Approved
0.6421 Remote Similarity NPD7637 Suspended
0.6413 Remote Similarity NPD5280 Approved
0.6413 Remote Similarity NPD5279 Phase 3
0.6413 Remote Similarity NPD4519 Discontinued
0.6413 Remote Similarity NPD4694 Approved
0.6413 Remote Similarity NPD4623 Approved
0.6392 Remote Similarity NPD5695 Phase 3
0.6392 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4195 Approved
0.6353 Remote Similarity NPD5733 Approved
0.6353 Remote Similarity NPD4687 Approved
0.6353 Remote Similarity NPD4058 Approved
0.6346 Remote Similarity NPD6686 Approved
0.6333 Remote Similarity NPD4221 Approved
0.6333 Remote Similarity NPD4223 Phase 3
0.63 Remote Similarity NPD6404 Discontinued
0.6289 Remote Similarity NPD7748 Approved
0.6289 Remote Similarity NPD7900 Approved
0.6289 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6265 Remote Similarity NPD4137 Phase 3
0.6263 Remote Similarity NPD6083 Phase 2
0.6263 Remote Similarity NPD6084 Phase 2
0.625 Remote Similarity NPD6411 Approved
0.625 Remote Similarity NPD3617 Approved
0.6214 Remote Similarity NPD5909 Discontinued
0.62 Remote Similarity NPD5696 Approved
0.6196 Remote Similarity NPD3666 Approved
0.6196 Remote Similarity NPD4197 Approved
0.6196 Remote Similarity NPD3665 Phase 1
0.6196 Remote Similarity NPD3133 Approved
0.619 Remote Similarity NPD4747 Approved
0.619 Remote Similarity NPD4691 Approved
0.6186 Remote Similarity NPD5779 Approved
0.6186 Remote Similarity NPD5778 Approved
0.6186 Remote Similarity NPD6399 Phase 3
0.6163 Remote Similarity NPD6926 Approved
0.6163 Remote Similarity NPD6924 Approved
0.6146 Remote Similarity NPD7838 Discovery
0.6146 Remote Similarity NPD4096 Approved
0.6139 Remote Similarity NPD6648 Approved
0.6136 Remote Similarity NPD4756 Discovery
0.6129 Remote Similarity NPD5329 Approved
0.6106 Remote Similarity NPD7503 Approved
0.6105 Remote Similarity NPD4518 Approved
0.61 Remote Similarity NPD7902 Approved
0.6095 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6695 Phase 3
0.6082 Remote Similarity NPD7515 Phase 2
0.6064 Remote Similarity NPD5690 Phase 2
0.6064 Remote Similarity NPD4689 Approved
0.6064 Remote Similarity NPD4690 Approved
0.6064 Remote Similarity NPD5205 Approved
0.6064 Remote Similarity NPD4138 Approved
0.6064 Remote Similarity NPD4688 Approved
0.6064 Remote Similarity NPD3618 Phase 1
0.6064 Remote Similarity NPD4693 Phase 3
0.6061 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6042 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6042 Remote Similarity NPD6101 Approved
0.6023 Remote Similarity NPD6933 Approved
0.6022 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6019 Remote Similarity NPD7632 Discontinued
0.6 Remote Similarity NPD6929 Approved
0.5981 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5979 Remote Similarity NPD5785 Approved
0.5978 Remote Similarity NPD3667 Approved
0.5963 Remote Similarity NPD6053 Discontinued
0.5962 Remote Similarity NPD6052 Approved
0.596 Remote Similarity NPD5707 Approved
0.5957 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5957 Remote Similarity NPD1696 Phase 3
0.5934 Remote Similarity NPD6931 Approved
0.5934 Remote Similarity NPD6930 Phase 2
0.593 Remote Similarity NPD4243 Approved
0.5926 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5914 Remote Similarity NPD7154 Phase 3
0.5909 Remote Similarity NPD8264 Approved
0.5895 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5893 Remote Similarity NPD7115 Discovery
0.5889 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6923 Approved
0.5882 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6922 Approved
0.5876 Remote Similarity NPD5328 Approved
0.5876 Remote Similarity NPD1695 Approved
0.5876 Remote Similarity NPD4753 Phase 2
0.5859 Remote Similarity NPD5133 Approved
0.5851 Remote Similarity NPD4786 Approved
0.5851 Remote Similarity NPD3668 Phase 3
0.5849 Remote Similarity NPD6675 Approved
0.5849 Remote Similarity NPD6402 Approved
0.5849 Remote Similarity NPD6008 Approved
0.5849 Remote Similarity NPD7128 Approved
0.5849 Remote Similarity NPD5739 Approved
0.5843 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5842 Remote Similarity NPD7732 Phase 3
0.5833 Remote Similarity NPD7750 Discontinued
0.5833 Remote Similarity NPD7524 Approved
0.5823 Remote Similarity NPD287 Approved
0.5816 Remote Similarity NPD6698 Approved
0.5816 Remote Similarity NPD46 Approved
0.5814 Remote Similarity NPD7143 Approved
0.5814 Remote Similarity NPD7144 Approved
0.5795 Remote Similarity NPD4785 Approved
0.5795 Remote Similarity NPD4784 Approved
0.5794 Remote Similarity NPD5701 Approved
0.5794 Remote Similarity NPD5697 Approved
0.5794 Remote Similarity NPD6614 Approved
0.5789 Remote Similarity NPD1733 Clinical (unspecified phase)
0.578 Remote Similarity NPD2067 Discontinued
0.5778 Remote Similarity NPD5776 Phase 2
0.5778 Remote Similarity NPD6925 Approved
0.5776 Remote Similarity NPD3412 Clinical (unspecified phase)
0.5769 Remote Similarity NPD5344 Discontinued
0.5766 Remote Similarity NPD6858 Approved
0.5766 Remote Similarity NPD7094 Approved
0.5765 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5761 Remote Similarity NPD7509 Discontinued
0.5761 Remote Similarity NPD7514 Phase 3
0.5761 Remote Similarity NPD7332 Phase 2
0.5758 Remote Similarity NPD6079 Approved
0.5747 Remote Similarity NPD7150 Approved
0.5747 Remote Similarity NPD7151 Approved
0.5747 Remote Similarity NPD7152 Approved
0.5745 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5741 Remote Similarity NPD6011 Approved
0.5741 Remote Similarity NPD6899 Approved
0.5741 Remote Similarity NPD7320 Approved
0.5741 Remote Similarity NPD6881 Approved
0.573 Remote Similarity NPD4190 Phase 3
0.573 Remote Similarity NPD5275 Approved
0.573 Remote Similarity NPD7339 Approved
0.573 Remote Similarity NPD6942 Approved
0.5728 Remote Similarity NPD5926 Approved
0.5714 Remote Similarity NPD7331 Phase 2
0.5714 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7145 Approved
0.5702 Remote Similarity NPD7328 Approved
0.5702 Remote Similarity NPD7327 Approved
0.57 Remote Similarity NPD4202 Approved
0.5699 Remote Similarity NPD6902 Approved
0.5688 Remote Similarity NPD6014 Approved
0.5688 Remote Similarity NPD6373 Approved
0.5688 Remote Similarity NPD6372 Approved
0.5688 Remote Similarity NPD6012 Approved
0.5688 Remote Similarity NPD6013 Approved
0.5686 Remote Similarity NPD7614 Phase 1
0.567 Remote Similarity NPD1282 Approved
0.5652 Remote Similarity NPD7516 Approved
0.5652 Remote Similarity NPD7645 Phase 2
0.5644 Remote Similarity NPD5282 Discontinued
0.5644 Remote Similarity NPD5122 Clinical (unspecified phase)
0.5636 Remote Similarity NPD7102 Approved
0.5636 Remote Similarity NPD6883 Approved
0.5636 Remote Similarity NPD7290 Approved

Structure

External Identifiers

PubChem CID   5321018
ChEMBL   CHEMBL449520
ZINC  

Physicochemical Properties

Molecular Weight:  230.13
ALogP:  1.4597
MLogP:  2.89
XLogP:  3.177
# Rotatable Bonds:  2
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  17

Download Data

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Biological Activities  
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