Natural Product: NPC52764

Natural Product ID:  NPC52764
Common Name:   Letrozole
IUPAC Name:   4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
Synonyms:   CGS-20267; Femara; Letrozole
Molecular Formula:   C17H11N5
Standard InCHIKey:  HPJKCIUCZWXJDR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
Canonical SMILES:  N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
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
NPO29564 Farfarae flos NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 52.48 nM 16279787
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 89.3 % 17287126
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 91.1 % 17287126
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 83.8 % 17287126
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 92.5 % 17287126
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 100 % 17580845
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 3 % 17580845
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 6 % 17580845
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 6.1 nM 19072235
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Ki = 2.2 nM 19072235
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Activity = 7.4 % 18558747
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Activity = 3.9 % 16643058
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 11.5 nM 18640836
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 0.89 nM 18590272
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 0.89 nM 20148564
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.90E-05 ug/ml 20148564
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 85 % 20148564
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 0 % 20148564
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 87.9 % 20102168
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 87.5 % 20102168
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 81.7 % 20102168
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 91.1 % 20102168
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 11.5 nM 20413308
NPT306 Cell Line PC-3 Homo sapiens FC = 1.001 16680159
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 5011.9 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 = 67 nM 20950898
NPT458 Cell Line IGROV-1 Homo sapiens GI50 = 95 nM 20950898
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 = 150 nM 20950898
NPT396 Cell Line T47D Homo sapiens GI50 = 440 nM 20950898
NPT83 Cell Line MCF7 Homo sapiens GI50 = 700 nM 20950898
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 = 880 nM 20950898
NPT457 Cell Line BT-549 Homo sapiens GI50 = 890 nM 20950898
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1 % 20950898
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 = 1090 nM 20950898
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 = 1160 nM 20950898
NPT367 Cell Line MDA-N Homo sapiens GI50 = 1610 nM 20950898
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 = 1620 nM 20950898
NPT2 Others Unspecified GI50 = 2170 nM 20950898
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 = 4500 nM 20950898
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 = 5870 nM 20950898
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 21.65 % 20950898
NPT32 Organism Mus musculus Mus musculus LD50 = 252.61 mg/kg 20950898
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens AC50 = 5011.87 nM PubChem BioAssay data set
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens AC50 = 7943.28 nM PubChem BioAssay data set
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 18 nM 21497425
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 4.2 nM 21604760
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 8 nM 21703734
NPT3158 Cell Line NCI-H295R Homo sapiens GI = 10 % 21703734
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Ratio IC50 = 2 21703734
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 14125.4 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 1 nM 22335894
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 2 nM 22386564
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Ki = 0.02 nM 22386564
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 15087.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 41762.9 nM PubChem BioAssay data set
NPT2 Others Unspecified EC50 = 0.004 nM 22951074
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 9.9 nM 22951074
NPT2 Others Unspecified Activity = 98 % 10.1007/s00044-012-0133-8
NPT2 Others Unspecified Activity = 80 % 10.1007/s00044-012-0133-8
NPT2 Others Unspecified Activity = 60 % 10.1007/s00044-012-0133-8
NPT2 Others Unspecified Activity = 32 % 10.1007/s00044-012-0133-8
NPT2 Others Unspecified Activity = 22 % 10.1007/s00044-012-0133-8
NPT3159 Individual Protein Cytochrome P450 17A1 Homo sapiens Inhibition = 7 % 23281812
NPT2 Others Unspecified Ratio IC50 = 1.8 23281812
NPT3160 Individual Protein Cytochrome P450 11B2 Homo sapiens IC50 = 1420 nM 23281812
NPT3161 Individual Protein Cytochrome P450 11B1 Homo sapiens IC50 = 2620 nM 23281812
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 36 nM 23281812
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 16.53 nM 23403081
NPT3158 Cell Line NCI-H295R Homo sapiens GI50 > 100000 nM 24025069
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 > 100000 nM 24025069
NPT458 Cell Line IGROV-1 Homo sapiens GI50 > 100000 nM 24025069
NPT83 Cell Line MCF7 Homo sapiens GI50 > 100000 nM 24025069
NPT139 Cell Line HT-29 Homo sapiens GI50 > 100000 nM 24025069
NPT165 Cell Line HeLa Homo sapiens GI50 > 100000 nM 24025069
NPT15 Cell Line Jurkat Homo sapiens GI50 > 100000 nM 24025069
NPT2 Others Unspecified GI50 > 100000 nM 24025069
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Activity = 32 % 24025069
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 3.4 nM 24025069
NPT83 Cell Line MCF7 Homo sapiens IC50 = 20 nM 24345481
NPT83 Cell Line MCF7 Homo sapiens IC50 = 7 nM 24345481
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 2.8 nM 24345481
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 1.1 nM 10.1039/C3MD00166K
NPT2 Others Unspecified Potency 9432.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10490.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1058.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6678 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7426.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6441.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 51008.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2266.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 14.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25788.8 nM PubChem BioAssay data set
NPT3161 Individual Protein Cytochrome P450 11B1 Homo sapiens Inhibition = 16.4 % 10.1039/C2MD20072D
NPT3160 Individual Protein Cytochrome P450 11B2 Homo sapiens Inhibition = 25.6 % 10.1039/C2MD20072D
NPT3159 Individual Protein Cytochrome P450 17A1 Homo sapiens Inhibition = 6.8 % 10.1039/C2MD20072D
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens Inhibition = 99 % 10.1039/C2MD20072D
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 36.2 nM 10.1039/C2MD20072D
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 5.3 nM 25751283
NPT2 Others Unspecified AC50 450 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 354.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29565.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 93.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9349.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 20931 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 281.8 nM PubChem BioAssay data set
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 3.3 nM 25934226
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 0.89 nM 25992880
NPT441 Individual Protein Cytochrome P450 19A1 Homo sapiens IC50 = 4 nM 27161804

  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 NPC52764 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
0.6226 Remote Similarity NPC469975
0.6142 Remote Similarity NPC108339
0.6063 Remote Similarity NPC322040
0.6015 Remote Similarity NPC469974
0.5969 Remote Similarity NPC471319
0.5969 Remote Similarity NPC471320
0.5906 Remote Similarity NPC470926
0.5839 Remote Similarity NPC164802
0.578 Remote Similarity NPC317054
0.5772 Remote Similarity NPC119677
0.5769 Remote Similarity NPC329430
0.5738 Remote Similarity NPC231986
0.5726 Remote Similarity NPC169016
0.5692 Remote Similarity NPC469330
0.5669 Remote Similarity NPC150259
0.5664 Remote Similarity NPC288232
0.5644 Remote Similarity NPC114209
0.563 Remote Similarity NPC98976
0.563 Remote Similarity NPC239854
0.562 Remote Similarity NPC474695

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52764 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
1.0 High Similarity NPD2294 Approved
0.871 High Similarity NPD2477 Approved
0.8417 Intermediate Similarity NPD2776 Clinical (unspecified phase)
0.808 Intermediate Similarity NPD2537 Clinical (unspecified phase)
0.7569 Intermediate Similarity NPD1863 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD4864 Approved
0.6974 Remote Similarity NPD1257 Approved
0.6948 Remote Similarity NPD5971 Clinical (unspecified phase)
0.6933 Remote Similarity NPD2992 Approved
0.6824 Remote Similarity NPD960 Approved
0.6732 Remote Similarity NPD2764 Clinical (unspecified phase)
0.6731 Remote Similarity NPD939 Clinical (unspecified phase)
0.6689 Remote Similarity NPD4849 Approved
0.6623 Remote Similarity NPD7307 Approved
0.6623 Remote Similarity NPD7306 Approved
0.6601 Remote Similarity NPD974 Approved
0.6593 Remote Similarity NPD403 Clinical (unspecified phase)
0.6536 Remote Similarity NPD3629 Approved
0.6536 Remote Similarity NPD3630 Approved
0.6529 Remote Similarity NPD6730 Discontinued
0.6488 Remote Similarity NPD3235 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1887 Clinical (unspecified phase)
0.6444 Remote Similarity NPD6562 Approved
0.6444 Remote Similarity NPD6561 Approved
0.6416 Remote Similarity NPD5815 Clinical (unspecified phase)
0.6393 Remote Similarity NPD9 Approved
0.6393 Remote Similarity NPD297 Approved
0.6392 Remote Similarity NPD4853 Approved
0.6374 Remote Similarity NPD4964 Clinical (unspecified phase)
0.6306 Remote Similarity NPD1011 Discontinued
0.6291 Remote Similarity NPD544 Clinical (unspecified phase)
0.6279 Remote Similarity NPD1860 Approved
0.6271 Remote Similarity NPD2362 Approved
0.6258 Remote Similarity NPD1988 Phase 1
0.625 Remote Similarity NPD2063 Clinical (unspecified phase)
0.6235 Remote Similarity NPD1893 Phase 2
0.6235 Remote Similarity NPD1167 Phase 3
0.6235 Remote Similarity NPD1892 Phase 2
0.6226 Remote Similarity NPD3612 Phase 2
0.622 Remote Similarity NPD2738 Approved
0.6218 Remote Similarity NPD1690 Clinical (unspecified phase)
0.6211 Remote Similarity NPD4595 Approved
0.6207 Remote Similarity NPD5642 Approved
0.6203 Remote Similarity NPD5972 Discontinued
0.6201 Remote Similarity NPD2960 Clinical (unspecified phase)
0.6176 Remote Similarity NPD2293 Phase 2
0.6168 Remote Similarity NPD3232 Clinical (unspecified phase)
0.6163 Remote Similarity NPD1707 Approved
0.6163 Remote Similarity NPD1708 Approved
0.6139 Remote Similarity NPD1943 Approved
0.6139 Remote Similarity NPD1942 Approved
0.6116 Remote Similarity NPD5178 Approved
0.6116 Remote Similarity NPD2539 Approved
0.6116 Remote Similarity NPD2538 Approved
0.6101 Remote Similarity NPD4371 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5324 Clinical (unspecified phase)
0.6094 Remote Similarity NPD5964 Phase 2
0.6094 Remote Similarity NPD5963 Phase 2
0.609 Remote Similarity NPD5440 Discontinued
0.6076 Remote Similarity NPD962 Phase 3
0.6076 Remote Similarity NPD6305 Clinical (unspecified phase)
0.6069 Remote Similarity NPD6731 Clinical (unspecified phase)
0.6069 Remote Similarity NPD1637 Clinical (unspecified phase)
0.6063 Remote Similarity NPD8 Approved
0.6063 Remote Similarity NPD243 Approved
0.6063 Remote Similarity NPD6548 Approved
0.6063 Remote Similarity NPD6549 Approved
0.6057 Remote Similarity NPD2724 Phase 1
0.6047 Remote Similarity NPD3409 Phase 1
0.6044 Remote Similarity NPD4470 Phase 2
0.6043 Remote Similarity NPD7062 Discontinued
0.6032 Remote Similarity NPD3000 Approved
0.6032 Remote Similarity NPD2997 Approved
0.6032 Remote Similarity NPD2998 Approved
0.6016 Remote Similarity NPD305 Approved
0.6016 Remote Similarity NPD304 Approved
0.6015 Remote Similarity NPD488 Approved
0.6015 Remote Similarity NPD489 Approved
0.6 Remote Similarity NPD9351 Phase 3
0.6 Remote Similarity NPD724 Approved
0.6 Remote Similarity NPD2445 Approved
0.6 Remote Similarity NPD9348 Approved
0.6 Remote Similarity NPD9349 Approved
0.6 Remote Similarity NPD9350 Approved
0.6 Remote Similarity NPD2446 Approved
0.5978 Remote Similarity NPD4892 Clinical (unspecified phase)
0.5967 Remote Similarity NPD1912 Approved
0.5967 Remote Similarity NPD4294 Phase 2
0.5957 Remote Similarity NPD6660 Discontinued
0.5954 Remote Similarity NPD1946 Clinical (unspecified phase)
0.5952 Remote Similarity NPD6794 Approved
0.5943 Remote Similarity NPD1332 Clinical (unspecified phase)
0.5933 Remote Similarity NPD4867 Approved
0.5933 Remote Similarity NPD3841 Phase 3
0.5933 Remote Similarity NPD4866 Approved
0.592 Remote Similarity NPD5675 Discontinued
0.592 Remote Similarity NPD3310 Approved
0.5917 Remote Similarity NPD2333 Discontinued
0.5915 Remote Similarity NPD2927 Phase 3
0.5912 Remote Similarity NPD2320 Discontinued
0.5903 Remote Similarity NPD5961 Clinical (unspecified phase)
0.5901 Remote Similarity NPD176 Clinical (unspecified phase)
0.5896 Remote Similarity NPD2315 Approved
0.5891 Remote Similarity NPD5554 Approved
0.5886 Remote Similarity NPD1895 Discontinued
0.5882 Remote Similarity NPD2875 Clinical (unspecified phase)
0.5878 Remote Similarity NPD6498 Approved
0.5878 Remote Similarity NPD1950 Approved
0.5878 Remote Similarity NPD6499 Approved
0.5878 Remote Similarity NPD1949 Approved
0.5873 Remote Similarity NPD5656 Clinical (unspecified phase)
0.5872 Remote Similarity NPD3799 Suspended
0.5867 Remote Similarity NPD3424 Clinical (unspecified phase)
0.5862 Remote Similarity NPD3341 Clinical (unspecified phase)
0.586 Remote Similarity NPD6151 Phase 2
0.5852 Remote Similarity NPD5493 Clinical (unspecified phase)
0.5847 Remote Similarity NPD6278 Clinical (unspecified phase)
0.5844 Remote Similarity NPD2142 Approved
0.5844 Remote Similarity NPD2140 Approved
0.5844 Remote Similarity NPD2141 Approved
0.5843 Remote Similarity NPD5476 Clinical (unspecified phase)
0.5839 Remote Similarity NPD477 Phase 1
0.5822 Remote Similarity NPD4323 Clinical (unspecified phase)
0.5821 Remote Similarity NPD154 Discontinued
0.5815 Remote Similarity NPD3228 Phase 1
0.5814 Remote Similarity NPD1958 Clinical (unspecified phase)
0.5806 Remote Similarity NPD2205 Approved
0.5806 Remote Similarity NPD2208 Approved
0.5802 Remote Similarity NPD5598 Approved
0.5802 Remote Similarity NPD5597 Approved
0.5801 Remote Similarity NPD2774 Clinical (unspecified phase)
0.58 Remote Similarity NPD7582 Discontinued
0.5799 Remote Similarity NPD2786 Discontinued
0.5799 Remote Similarity NPD1313 Approved
0.5795 Remote Similarity NPD5806 Clinical (unspecified phase)
0.5795 Remote Similarity NPD2301 Approved
0.5795 Remote Similarity NPD4649 Clinical (unspecified phase)
0.5793 Remote Similarity NPD2340 Discontinued
0.5793 Remote Similarity NPD3906 Approved
0.5789 Remote Similarity NPD3475 Approved
0.5789 Remote Similarity NPD3476 Approved
0.5783 Remote Similarity NPD5300 Clinical (unspecified phase)
0.5767 Remote Similarity NPD2465 Approved
0.5767 Remote Similarity NPD2462 Phase 3
0.5767 Remote Similarity NPD2466 Phase 3
0.5763 Remote Similarity NPD4441 Phase 2
0.5756 Remote Similarity NPD6827 Clinical (unspecified phase)
0.5756 Remote Similarity NPD6828 Phase 2
0.5754 Remote Similarity NPD2793 Discontinued
0.5746 Remote Similarity NPD2483 Discontinued
0.5745 Remote Similarity NPD5064 Approved
0.5745 Remote Similarity NPD6129 Phase 2
0.5745 Remote Similarity NPD5063 Approved
0.5743 Remote Similarity NPD4855 Phase 1
0.5743 Remote Similarity NPD4856 Approved
0.574 Remote Similarity NPD6266 Approved
0.5738 Remote Similarity NPD3035 Approved
0.5736 Remote Similarity NPD4408 Approved
0.5736 Remote Similarity NPD4405 Approved
0.5736 Remote Similarity NPD4407 Approved
0.5725 Remote Similarity NPD157 Clinical (unspecified phase)
0.5723 Remote Similarity NPD2768 Approved
0.5723 Remote Similarity NPD2767 Approved
0.5723 Remote Similarity NPD966 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1288 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5995 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6761 Discontinued
0.5714 Remote Similarity NPD1272 Clinical (unspecified phase)
0.5707 Remote Similarity NPD5816 Discontinued
0.5707 Remote Similarity NPD5464 Approved
0.5706 Remote Similarity NPD3889 Approved
0.5706 Remote Similarity NPD5492 Discontinued
0.5699 Remote Similarity NPD3287 Clinical (unspecified phase)
0.5697 Remote Similarity NPD1917 Discontinued
0.5695 Remote Similarity NPD1598 Discontinued
0.5691 Remote Similarity NPD4170 Approved
0.5691 Remote Similarity NPD4169 Approved
0.5691 Remote Similarity NPD4701 Clinical (unspecified phase)
0.569 Remote Similarity NPD7006 Approved
0.5685 Remote Similarity NPD6892 Discontinued
0.5683 Remote Similarity NPD2839 Phase 2
0.568 Remote Similarity NPD3249 Discontinued
0.568 Remote Similarity NPD9505 Clinical (unspecified phase)
0.5676 Remote Similarity NPD3622 Clinical (unspecified phase)
0.5676 Remote Similarity NPD3623 Clinical (unspecified phase)
0.5673 Remote Similarity NPD6811 Approved
0.5671 Remote Similarity NPD1027 Approved
0.5671 Remote Similarity NPD1030 Approved
0.5671 Remote Similarity NPD1029 Clinical (unspecified phase)
0.5667 Remote Similarity NPD3378 Clinical (unspecified phase)
0.5667 Remote Similarity NPD5838 Phase 2
0.5667 Remote Similarity NPD4902 Discontinued
0.5665 Remote Similarity NPD3347 Clinical (unspecified phase)
0.5656 Remote Similarity NPD5372 Approved
0.5656 Remote Similarity NPD5371 Approved
0.5652 Remote Similarity NPD6265 Discontinued
0.565 Remote Similarity NPD1873 Clinical (unspecified phase)
0.565 Remote Similarity NPD5508 Phase 1
0.5647 Remote Similarity NPD404 Discontinued
0.5645 Remote Similarity NPD5462 Discontinued

Structure

External Identifiers

PubChem CID   3902
ChEMBL   CHEMBL1444
ZINC  

Physicochemical Properties

Molecular Weight:  285.10
ALogP:  0.0322
MLogP:  2.78
XLogP:  3.014
# Rotatable Bonds:  3
Polar Surface Area:  78.29
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  22

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