Drug ID:   | NPD7063 |
Drug Name:   | |
Molecular Formula:   | C28H33FN4S |
Canonical SMILES:   | CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F |
Standard InCHI:   | InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3 |
Standard InCHIKey:   | DDSMCPASYQDKFS-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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.
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 | 0.7245 | NPC469308 |
Remote Similarity | 0.672 | NPC317054 |
Remote Similarity | 0.6705 | NPC251722 |
Remote Similarity | 0.6705 | NPC314102 |
Remote Similarity | 0.6557 | NPC120070 |
Remote Similarity | 0.6488 | NPC122718 |
Remote Similarity | 0.6484 | NPC148592 |
Remote Similarity | 0.6467 | NPC476219 |
Remote Similarity | 0.6464 | NPC114209 |
Remote Similarity | 0.6459 | NPC66699 |
Remote Similarity | 0.6452 | NPC475990 |
Remote Similarity | 0.6425 | NPC20144 |
Remote Similarity | 0.6425 | NPC320863 |
Remote Similarity | 0.6413 | NPC161108 |
Remote Similarity | 0.6412 | NPC476140 |
Remote Similarity | 0.6411 | NPC175916 |
Remote Similarity | 0.6406 | NPC208060 |
Remote Similarity | 0.6402 | NPC2165 |
Remote Similarity | 0.6402 | NPC195507 |
Remote Similarity | 0.6378 | NPC476297 |
Remote Similarity | 0.6368 | NPC124636 |
Remote Similarity | 0.6359 | NPC470233 |
Remote Similarity | 0.6354 | NPC476688 |
Remote Similarity | 0.6354 | NPC476686 |
Remote Similarity | 0.6354 | NPC204141 |
Remote Similarity | 0.6354 | NPC105758 |
Remote Similarity | 0.6338 | NPC193370 |
Remote Similarity | 0.6337 | NPC473417 |
Remote Similarity | 0.6325 | NPC162689 |
Remote Similarity | 0.6325 | NPC54102 |
Remote Similarity | 0.6322 | NPC101165 |
Remote Similarity | 0.6313 | NPC59084 |
Remote Similarity | 0.6294 | NPC477891 |
Remote Similarity | 0.6284 | NPC21605 |
Remote Similarity | 0.6278 | NPC473868 |
Remote Similarity | 0.6278 | NPC63157 |
Remote Similarity | 0.6277 | NPC221786 |
Remote Similarity | 0.6277 | NPC474880 |
Remote Similarity | 0.6265 | NPC81561 |
Remote Similarity | 0.625 | NPC215519 |
Remote Similarity | 0.625 | NPC278874 |
Remote Similarity | 0.6243 | NPC229173 |
Remote Similarity | 0.6218 | NPC91895 |
Remote Similarity | 0.6216 | NPC33421 |
Remote Similarity | 0.6212 | NPC144114 |
Remote Similarity | 0.6205 | NPC476566 |
Remote Similarity | 0.6205 | NPC148140 |
Remote Similarity | 0.6201 | NPC169433 |
Remote Similarity | 0.619 | NPC300238 |
Remote Similarity | 0.6186 | NPC201634 |
Remote Similarity | 0.6182 | NPC288232 |
Remote Similarity | 0.6167 | NPC104483 |
Remote Similarity | 0.6167 | NPC316811 |
Remote Similarity | 0.6167 | NPC32002 |
Remote Similarity | 0.6167 | NPC315348 |
Remote Similarity | 0.6145 | NPC125746 |
Remote Similarity | 0.6138 | NPC316910 |
Remote Similarity | 0.6133 | NPC2949 |
Remote Similarity | 0.6129 | NPC40070 |
Remote Similarity | 0.6126 | NPC470203 |
Remote Similarity | 0.6124 | NPC198988 |
Remote Similarity | 0.6108 | NPC255909 |
Remote Similarity | 0.6108 | NPC313449 |
Remote Similarity | 0.6099 | NPC88121 |
Remote Similarity | 0.6093 | NPC147810 |
Remote Similarity | 0.6087 | NPC86288 |
Remote Similarity | 0.6085 | NPC51054 |
Remote Similarity | 0.608 | NPC22079 |
Remote Similarity | 0.6077 | NPC88097 |
Remote Similarity | 0.6073 | NPC470204 |
Remote Similarity | 0.6073 | NPC173344 |
Remote Similarity | 0.6073 | NPC122141 |
Remote Similarity | 0.607 | NPC21429 |
Remote Similarity | 0.6066 | NPC477977 |
Remote Similarity | 0.6054 | NPC143872 |
Remote Similarity | 0.6053 | NPC193740 |
Remote Similarity | 0.6051 | NPC474897 |
Remote Similarity | 0.6051 | NPC164664 |
Remote Similarity | 0.6045 | NPC149014 |
Remote Similarity | 0.6042 | NPC224632 |
Remote Similarity | 0.6042 | NPC225018 |
Remote Similarity | 0.6029 | NPC103119 |
Remote Similarity | 0.6022 | NPC321617 |
Remote Similarity | 0.6021 | NPC318065 |
Remote Similarity | 0.6021 | NPC206819 |
Remote Similarity | 0.6021 | NPC474791 |
Remote Similarity | 0.6021 | NPC56765 |
Remote Similarity | 0.6021 | NPC6436 |
Remote Similarity | 0.602 | NPC471609 |
Remote Similarity | 0.6012 | NPC192209 |
Remote Similarity | 0.6 | NPC469525 |
Remote Similarity | 0.6 | NPC164228 |
Remote Similarity | 0.6 | NPC325252 |
Remote Similarity | 0.5991 | NPC77022 |
Remote Similarity | 0.5989 | NPC282398 |
Remote Similarity | 0.5989 | NPC69914 |
Remote Similarity | 0.598 | NPC254762 |
Remote Similarity | 0.5967 | NPC150259 |
Remote Similarity | 0.5964 | NPC216221 |
Remote Similarity | 0.5961 | NPC476341 |
Remote Similarity | 0.5956 | NPC115611 |
Remote Similarity | 0.5956 | NPC284635 |
Remote Similarity | 0.5955 | NPC475450 |
Remote Similarity | 0.5955 | NPC179365 |
Remote Similarity | 0.5955 | NPC471322 |
Remote Similarity | 0.5954 | NPC46358 |
Remote Similarity | 0.5951 | NPC472289 |
Remote Similarity | 0.5943 | NPC75999 |
Remote Similarity | 0.5941 | NPC91958 |
Remote Similarity | 0.594 | NPC39092 |
Remote Similarity | 0.5936 | NPC470111 |
Remote Similarity | 0.5932 | NPC476131 |
Remote Similarity | 0.5931 | NPC141612 |
Remote Similarity | 0.5931 | NPC135601 |
Remote Similarity | 0.5931 | NPC17273 |
Remote Similarity | 0.5928 | NPC478182 |
Remote Similarity | 0.5928 | NPC247987 |
Remote Similarity | 0.5926 | NPC470823 |
Remote Similarity | 0.5926 | NPC469975 |
Remote Similarity | 0.592 | NPC476322 |
Remote Similarity | 0.5914 | NPC285731 |
Remote Similarity | 0.5912 | NPC216159 |
Remote Similarity | 0.5907 | NPC215584 |
Remote Similarity | 0.5907 | NPC44773 |
Remote Similarity | 0.5899 | NPC475428 |
Remote Similarity | 0.5896 | NPC329825 |
Remote Similarity | 0.5895 | NPC138842 |
Remote Similarity | 0.589 | NPC471603 |
Remote Similarity | 0.5887 | NPC158055 |
Remote Similarity | 0.5886 | NPC273714 |
Remote Similarity | 0.5885 | NPC469897 |
Remote Similarity | 0.5885 | NPC167635 |
Remote Similarity | 0.5882 | NPC297486 |
Remote Similarity | 0.5882 | NPC478186 |
Remote Similarity | 0.5882 | NPC240136 |
Remote Similarity | 0.5882 | NPC471402 |
Remote Similarity | 0.5876 | NPC478185 |
Remote Similarity | 0.5873 | NPC53947 |
Remote Similarity | 0.587 | NPC469767 |
Remote Similarity | 0.587 | NPC469768 |
Remote Similarity | 0.587 | NPC469779 |
Remote Similarity | 0.587 | NPC469783 |
Remote Similarity | 0.587 | NPC469761 |
Remote Similarity | 0.587 | NPC469784 |
Remote Similarity | 0.587 | NPC469780 |
Remote Similarity | 0.5868 | NPC187036 |
Remote Similarity | 0.5862 | NPC290094 |
Remote Similarity | 0.5852 | NPC250361 |
Remote Similarity | 0.585 | NPC280852 |
Remote Similarity | 0.5847 | NPC476433 |
Remote Similarity | 0.5847 | NPC476528 |
Remote Similarity | 0.5846 | NPC317105 |
Remote Similarity | 0.5846 | NPC90723 |
Remote Similarity | 0.5843 | NPC473587 |
Remote Similarity | 0.5842 | NPC216713 |
Remote Similarity | 0.5838 | NPC48564 |
Remote Similarity | 0.5838 | NPC469766 |
Remote Similarity | 0.5838 | NPC182570 |
Remote Similarity | 0.5838 | NPC265605 |
Remote Similarity | 0.5833 | NPC285923 |
Remote Similarity | 0.5833 | NPC476464 |
Remote Similarity | 0.5833 | NPC473930 |
Remote Similarity | 0.5829 | NPC470440 |
Remote Similarity | 0.5829 | NPC314557 |
Remote Similarity | 0.5825 | NPC255229 |
Remote Similarity | 0.5825 | NPC81229 |
Remote Similarity | 0.5821 | NPC248454 |
Remote Similarity | 0.5815 | NPC73767 |
Remote Similarity | 0.5815 | NPC110126 |
Remote Similarity | 0.5812 | NPC325903 |
Remote Similarity | 0.5812 | NPC200214 |
Remote Similarity | 0.5808 | NPC194411 |
Remote Similarity | 0.58 | NPC297034 |
Remote Similarity | 0.58 | NPC189812 |
Remote Similarity | 0.58 | NPC329688 |
Remote Similarity | 0.5795 | NPC252794 |
Remote Similarity | 0.5795 | NPC194881 |
Remote Similarity | 0.5789 | NPC2497 |
Remote Similarity | 0.5787 | NPC473762 |
Remote Similarity | 0.5787 | NPC287895 |
Remote Similarity | 0.5787 | NPC9856 |
Remote Similarity | 0.5787 | NPC49217 |
Remote Similarity | 0.5784 | NPC476521 |
Remote Similarity | 0.5784 | NPC238499 |
Remote Similarity | 0.5781 | NPC38736 |
Remote Similarity | 0.5778 | NPC256893 |
Remote Similarity | 0.5776 | NPC291610 |
Remote Similarity | 0.5774 | NPC314141 |
Remote Similarity | 0.5774 | NPC296163 |
Remote Similarity | 0.5773 | NPC293487 |
Remote Similarity | 0.5771 | NPC315715 |
Remote Similarity | 0.5771 | NPC130570 |
Remote Similarity | 0.5769 | NPC296437 |
Remote Similarity | 0.5767 | NPC477134 |
Remote Similarity | 0.5767 | NPC477974 |
Remote Similarity | 0.5767 | NPC179787 |
Remote Similarity | 0.5767 | NPC201380 |
Remote Similarity | 0.5767 | NPC471957 |
Remote Similarity | 0.5765 | NPC21174 |
Remote Similarity | 0.5765 | NPC478184 |
Molecular Weight   | 476.24 |
ALogP   | 3.1151 |
MLogP   | 3.88 |
XLogP   | 8.363 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 13 |
TPSA   | 57.56 |
RO5 Violation   | 1 |