Drug ID:   | NPD2328 |
Drug Name:   | Ci-1040 |
Molecular Formula:   | C17H14ClF2IN2O2 |
Canonical SMILES:   | Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=NOCC1CC1)O |
Standard InCHI:   | InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) |
Standard InCHIKey:   | GFMMXOIFOQCCGU-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.719 | NPC476687 |
Intermediate Similarity | 0.719 | NPC476689 |
Intermediate Similarity | 0.719 | NPC476685 |
Intermediate Similarity | 0.7071 | NPC37584 |
Remote Similarity | 0.6879 | NPC184437 |
Remote Similarity | 0.6778 | NPC471785 |
Remote Similarity | 0.6644 | NPC147957 |
Remote Similarity | 0.6514 | NPC476118 |
Remote Similarity | 0.6509 | NPC288445 |
Remote Similarity | 0.645 | NPC300596 |
Remote Similarity | 0.645 | NPC237649 |
Remote Similarity | 0.6438 | NPC302790 |
Remote Similarity | 0.6415 | NPC226662 |
Remote Similarity | 0.6407 | NPC477890 |
Remote Similarity | 0.6359 | NPC192270 |
Remote Similarity | 0.6352 | NPC197680 |
Remote Similarity | 0.6352 | NPC259098 |
Remote Similarity | 0.6322 | NPC141353 |
Remote Similarity | 0.6301 | NPC471132 |
Remote Similarity | 0.6291 | NPC205652 |
Remote Similarity | 0.6284 | NPC293472 |
Remote Similarity | 0.6266 | NPC325013 |
Remote Similarity | 0.6258 | NPC253476 |
Remote Similarity | 0.6258 | NPC317564 |
Remote Similarity | 0.6236 | NPC102423 |
Remote Similarity | 0.6215 | NPC131718 |
Remote Similarity | 0.6203 | NPC471742 |
Remote Similarity | 0.6199 | NPC254798 |
Remote Similarity | 0.6184 | NPC470550 |
Remote Similarity | 0.6182 | NPC325599 |
Remote Similarity | 0.6176 | NPC470824 |
Remote Similarity | 0.6159 | NPC313352 |
Remote Similarity | 0.6154 | NPC60553 |
Remote Similarity | 0.6141 | NPC288785 |
Remote Similarity | 0.6141 | NPC471743 |
Remote Similarity | 0.6131 | NPC43477 |
Remote Similarity | 0.612 | NPC34508 |
Remote Similarity | 0.6096 | NPC314394 |
Remote Similarity | 0.6089 | NPC85651 |
Remote Similarity | 0.6089 | NPC476231 |
Remote Similarity | 0.6089 | NPC88970 |
Remote Similarity | 0.6087 | NPC476950 |
Remote Similarity | 0.6082 | NPC472242 |
Remote Similarity | 0.6077 | NPC182131 |
Remote Similarity | 0.6049 | NPC101372 |
Remote Similarity | 0.6041 | NPC476175 |
Remote Similarity | 0.604 | NPC61637 |
Remote Similarity | 0.6033 | NPC474409 |
Remote Similarity | 0.6033 | NPC313791 |
Remote Similarity | 0.6025 | NPC250476 |
Remote Similarity | 0.6023 | NPC472103 |
Remote Similarity | 0.6022 | NPC471130 |
Remote Similarity | 0.6014 | NPC211551 |
Remote Similarity | 0.6011 | NPC126481 |
Remote Similarity | 0.6 | NPC472241 |
Remote Similarity | 0.6 | NPC476319 |
Remote Similarity | 0.5989 | NPC470507 |
Remote Similarity | 0.5989 | NPC238430 |
Remote Similarity | 0.5989 | NPC270009 |
Remote Similarity | 0.5988 | NPC242556 |
Remote Similarity | 0.5988 | NPC159589 |
Remote Similarity | 0.5986 | NPC178681 |
Remote Similarity | 0.5979 | NPC48938 |
Remote Similarity | 0.5978 | NPC158129 |
Remote Similarity | 0.5976 | NPC242933 |
Remote Similarity | 0.5969 | NPC205403 |
Remote Similarity | 0.5967 | NPC159319 |
Remote Similarity | 0.5956 | NPC317430 |
Remote Similarity | 0.5956 | NPC44161 |
Remote Similarity | 0.5943 | NPC318086 |
Remote Similarity | 0.5943 | NPC37548 |
Remote Similarity | 0.5933 | NPC79618 |
Remote Similarity | 0.5928 | NPC173295 |
Remote Similarity | 0.5922 | NPC469762 |
Remote Similarity | 0.592 | NPC161292 |
Remote Similarity | 0.5917 | NPC471312 |
Remote Similarity | 0.5916 | NPC473189 |
Remote Similarity | 0.5912 | NPC315214 |
Remote Similarity | 0.5912 | NPC47298 |
Remote Similarity | 0.5904 | NPC72980 |
Remote Similarity | 0.5899 | NPC471458 |
Remote Similarity | 0.5882 | NPC473432 |
Remote Similarity | 0.5882 | NPC472243 |
Remote Similarity | 0.5882 | NPC47986 |
Remote Similarity | 0.5882 | NPC150048 |
Remote Similarity | 0.5882 | NPC203754 |
Remote Similarity | 0.5879 | NPC311276 |
Remote Similarity | 0.5879 | NPC32028 |
Remote Similarity | 0.5879 | NPC189116 |
Remote Similarity | 0.5876 | NPC471593 |
Remote Similarity | 0.5873 | NPC198339 |
Remote Similarity | 0.587 | NPC154293 |
Remote Similarity | 0.5866 | NPC469785 |
Remote Similarity | 0.5866 | NPC285469 |
Remote Similarity | 0.5864 | NPC190007 |
Remote Similarity | 0.5862 | NPC264589 |
Remote Similarity | 0.5862 | NPC33168 |
Remote Similarity | 0.586 | NPC313449 |
Remote Similarity | 0.586 | NPC259545 |
Remote Similarity | 0.5858 | NPC287358 |
Remote Similarity | 0.5856 | NPC27904 |
Remote Similarity | 0.5852 | NPC124005 |
Remote Similarity | 0.5851 | NPC283152 |
Remote Similarity | 0.5849 | NPC130931 |
Remote Similarity | 0.5842 | NPC477135 |
Remote Similarity | 0.5833 | NPC26850 |
Remote Similarity | 0.5833 | NPC94943 |
Remote Similarity | 0.5829 | NPC329688 |
Remote Similarity | 0.5829 | NPC189812 |
Remote Similarity | 0.5824 | NPC289776 |
Remote Similarity | 0.5824 | NPC177404 |
Remote Similarity | 0.5824 | NPC191863 |
Remote Similarity | 0.5824 | NPC133470 |
Remote Similarity | 0.582 | NPC88363 |
Remote Similarity | 0.582 | NPC472443 |
Remote Similarity | 0.5819 | NPC475763 |
Remote Similarity | 0.5812 | NPC212535 |
Remote Similarity | 0.5812 | NPC19679 |
Remote Similarity | 0.581 | NPC38736 |
Remote Similarity | 0.5806 | NPC314141 |
Remote Similarity | 0.5806 | NPC296163 |
Remote Similarity | 0.5803 | NPC90415 |
Remote Similarity | 0.5801 | NPC230869 |
Remote Similarity | 0.5798 | NPC56618 |
Remote Similarity | 0.5798 | NPC134586 |
Remote Similarity | 0.5792 | NPC139506 |
Remote Similarity | 0.5792 | NPC292143 |
Remote Similarity | 0.5787 | NPC153769 |
Remote Similarity | 0.5784 | NPC201700 |
Remote Similarity | 0.5783 | NPC231382 |
Remote Similarity | 0.5778 | NPC315257 |
Remote Similarity | 0.5775 | NPC472123 |
Remote Similarity | 0.5771 | NPC249040 |
Remote Similarity | 0.5771 | NPC146370 |
Remote Similarity | 0.5769 | NPC322644 |
Remote Similarity | 0.5769 | NPC473320 |
Remote Similarity | 0.5767 | NPC474479 |
Remote Similarity | 0.5767 | NPC211997 |
Remote Similarity | 0.5767 | NPC219848 |
Remote Similarity | 0.5765 | NPC126637 |
Remote Similarity | 0.5765 | NPC166667 |
Remote Similarity | 0.5764 | NPC476483 |
Remote Similarity | 0.5763 | NPC187951 |
Remote Similarity | 0.5759 | NPC192209 |
Remote Similarity | 0.5756 | NPC314113 |
Remote Similarity | 0.5754 | NPC26872 |
Remote Similarity | 0.5754 | NPC73952 |
Remote Similarity | 0.5754 | NPC25008 |
Remote Similarity | 0.5754 | NPC469760 |
Remote Similarity | 0.5754 | NPC469786 |
Remote Similarity | 0.5754 | NPC469765 |
Remote Similarity | 0.5754 | NPC259644 |
Remote Similarity | 0.5754 | NPC469763 |
Remote Similarity | 0.5751 | NPC316141 |
Remote Similarity | 0.5747 | NPC311330 |
Remote Similarity | 0.5746 | NPC469428 |
Remote Similarity | 0.5744 | NPC46413 |
Remote Similarity | 0.5739 | NPC129042 |
Remote Similarity | 0.5738 | NPC224632 |
Remote Similarity | 0.5738 | NPC16667 |
Remote Similarity | 0.5737 | NPC256268 |
Remote Similarity | 0.5737 | NPC232340 |
Remote Similarity | 0.5736 | NPC99666 |
Remote Similarity | 0.5734 | NPC472844 |
Remote Similarity | 0.5732 | NPC222982 |
Remote Similarity | 0.5731 | NPC181527 |
Remote Similarity | 0.573 | NPC474561 |
Remote Similarity | 0.573 | NPC49954 |
Remote Similarity | 0.573 | NPC54988 |
Remote Similarity | 0.5729 | NPC133306 |
Remote Similarity | 0.5729 | NPC472444 |
Remote Similarity | 0.5729 | NPC243058 |
Remote Similarity | 0.5724 | NPC434 |
Remote Similarity | 0.5722 | NPC80597 |
Remote Similarity | 0.5722 | NPC70922 |
Remote Similarity | 0.5722 | NPC212376 |
Remote Similarity | 0.5722 | NPC211572 |
Remote Similarity | 0.5722 | NPC476688 |
Remote Similarity | 0.5722 | NPC476686 |
Remote Similarity | 0.5722 | NPC75540 |
Remote Similarity | 0.5722 | NPC105758 |
Remote Similarity | 0.5721 | NPC204303 |
Remote Similarity | 0.5714 | NPC84508 |
Remote Similarity | 0.5714 | NPC273830 |
Remote Similarity | 0.5707 | NPC478032 |
Remote Similarity | 0.5705 | NPC187036 |
Remote Similarity | 0.57 | NPC243834 |
Remote Similarity | 0.57 | NPC70956 |
Remote Similarity | 0.5699 | NPC63751 |
Remote Similarity | 0.5699 | NPC278874 |
Remote Similarity | 0.5699 | NPC203635 |
Remote Similarity | 0.5698 | NPC184161 |
Remote Similarity | 0.5692 | NPC232872 |
Remote Similarity | 0.5692 | NPC46580 |
Remote Similarity | 0.5691 | NPC115049 |
Remote Similarity | 0.5691 | NPC476464 |
Remote Similarity | 0.5691 | NPC477889 |
Remote Similarity | 0.5691 | NPC97525 |
Remote Similarity | 0.5691 | NPC184476 |
Remote Similarity | 0.5691 | NPC208060 |
Molecular Weight   | 477.98 |
ALogP   | 2.6844 |
MLogP   | 2.45 |
XLogP   | 6.378 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 11 |
TPSA   | 53.85 |
RO5 Violation   | 1 |