Drug ID:   | NPD1517 |
Drug Name:   | |
Molecular Formula:   | C15H11F3N2O2 |
Canonical SMILES:   | N#C/C(=C(Nc1ccc(cc1)C(F)(F)F)/O)/C(=O)CCC#C |
Standard InCHI:   | InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,20,22H,3-4H2/b14-12- |
Standard InCHIKey:   | AYGZSSNEWKXZKG-OWBHPGMISA-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 |
---|---|---|
Remote Similarity | 0.6917 | NPC279385 |
Remote Similarity | 0.6917 | NPC179605 |
Remote Similarity | 0.6866 | NPC103292 |
Remote Similarity | 0.6838 | NPC192533 |
Remote Similarity | 0.6835 | NPC472245 |
Remote Similarity | 0.6815 | NPC268534 |
Remote Similarity | 0.6765 | NPC254698 |
Remote Similarity | 0.6763 | NPC209389 |
Remote Similarity | 0.6716 | NPC226143 |
Remote Similarity | 0.6714 | NPC194562 |
Remote Similarity | 0.6693 | NPC172170 |
Remote Similarity | 0.6667 | NPC470343 |
Remote Similarity | 0.6667 | NPC472244 |
Remote Similarity | 0.6644 | NPC242933 |
Remote Similarity | 0.6643 | NPC150863 |
Remote Similarity | 0.6641 | NPC57051 |
Remote Similarity | 0.6619 | NPC322433 |
Remote Similarity | 0.6596 | NPC314431 |
Remote Similarity | 0.6596 | NPC280807 |
Remote Similarity | 0.6569 | NPC39818 |
Remote Similarity | 0.6554 | NPC472241 |
Remote Similarity | 0.6507 | NPC287358 |
Remote Similarity | 0.6471 | NPC291962 |
Remote Similarity | 0.6471 | NPC177684 |
Remote Similarity | 0.6457 | NPC38262 |
Remote Similarity | 0.6434 | NPC434 |
Remote Similarity | 0.6424 | NPC472242 |
Remote Similarity | 0.6423 | NPC161956 |
Remote Similarity | 0.6423 | NPC112373 |
Remote Similarity | 0.6423 | NPC258531 |
Remote Similarity | 0.6419 | NPC472243 |
Remote Similarity | 0.6417 | NPC78154 |
Remote Similarity | 0.6417 | NPC191444 |
Remote Similarity | 0.6414 | NPC253476 |
Remote Similarity | 0.64 | NPC75496 |
Remote Similarity | 0.6387 | NPC111233 |
Remote Similarity | 0.6387 | NPC30445 |
Remote Similarity | 0.6378 | NPC474430 |
Remote Similarity | 0.6377 | NPC257490 |
Remote Similarity | 0.6333 | NPC176858 |
Remote Similarity | 0.6333 | NPC173991 |
Remote Similarity | 0.6271 | NPC229477 |
Remote Similarity | 0.6267 | NPC471164 |
Remote Similarity | 0.626 | NPC302790 |
Remote Similarity | 0.6239 | NPC134825 |
Remote Similarity | 0.6224 | NPC72473 |
Remote Similarity | 0.6224 | NPC307437 |
Remote Similarity | 0.6224 | NPC58827 |
Remote Similarity | 0.6207 | NPC314098 |
Remote Similarity | 0.6197 | NPC474926 |
Remote Similarity | 0.6194 | NPC237649 |
Remote Similarity | 0.6194 | NPC300596 |
Remote Similarity | 0.619 | NPC316104 |
Remote Similarity | 0.619 | NPC162417 |
Remote Similarity | 0.6183 | NPC79618 |
Remote Similarity | 0.6167 | NPC262295 |
Remote Similarity | 0.6159 | NPC43477 |
Remote Similarity | 0.6159 | NPC2823 |
Remote Similarity | 0.6149 | NPC173295 |
Remote Similarity | 0.6144 | NPC130797 |
Remote Similarity | 0.6119 | NPC275410 |
Remote Similarity | 0.6111 | NPC472788 |
Remote Similarity | 0.6094 | NPC326792 |
Remote Similarity | 0.6078 | NPC478040 |
Remote Similarity | 0.6071 | NPC150323 |
Remote Similarity | 0.6047 | NPC291610 |
Remote Similarity | 0.6039 | NPC314186 |
Remote Similarity | 0.6029 | NPC314141 |
Remote Similarity | 0.6027 | NPC187231 |
Remote Similarity | 0.6027 | NPC477432 |
Remote Similarity | 0.6013 | NPC314223 |
Remote Similarity | 0.5987 | NPC47986 |
Remote Similarity | 0.5987 | NPC315051 |
Remote Similarity | 0.5962 | NPC478039 |
Remote Similarity | 0.5957 | NPC130931 |
Remote Similarity | 0.5946 | NPC40364 |
Remote Similarity | 0.594 | NPC37584 |
Remote Similarity | 0.5935 | NPC136002 |
Remote Similarity | 0.5932 | NPC307456 |
Remote Similarity | 0.5931 | NPC250476 |
Remote Similarity | 0.5929 | NPC229353 |
Remote Similarity | 0.592 | NPC108800 |
Remote Similarity | 0.5887 | NPC92689 |
Remote Similarity | 0.5882 | NPC207554 |
Remote Similarity | 0.5878 | NPC231382 |
Remote Similarity | 0.587 | NPC470550 |
Remote Similarity | 0.587 | NPC205652 |
Remote Similarity | 0.5862 | NPC205946 |
Remote Similarity | 0.586 | NPC146370 |
Remote Similarity | 0.5844 | NPC316202 |
Remote Similarity | 0.5839 | NPC476689 |
Remote Similarity | 0.5839 | NPC476687 |
Remote Similarity | 0.5839 | NPC295021 |
Remote Similarity | 0.5839 | NPC476685 |
Remote Similarity | 0.5833 | NPC15839 |
Remote Similarity | 0.5826 | NPC301874 |
Remote Similarity | 0.5821 | NPC20322 |
Remote Similarity | 0.5817 | NPC83214 |
Remote Similarity | 0.5799 | NPC292265 |
Remote Similarity | 0.5793 | NPC36495 |
Remote Similarity | 0.5793 | NPC226794 |
Remote Similarity | 0.5789 | NPC313362 |
Remote Similarity | 0.5782 | NPC476950 |
Remote Similarity | 0.5779 | NPC130251 |
Remote Similarity | 0.5772 | NPC316746 |
Remote Similarity | 0.5758 | NPC178681 |
Remote Similarity | 0.5752 | NPC271732 |
Remote Similarity | 0.575 | NPC144691 |
Remote Similarity | 0.575 | NPC13526 |
Remote Similarity | 0.5748 | NPC476483 |
Remote Similarity | 0.5743 | NPC122235 |
Remote Similarity | 0.5742 | NPC301760 |
Remote Similarity | 0.5742 | NPC471574 |
Remote Similarity | 0.5733 | NPC53044 |
Remote Similarity | 0.5732 | NPC470822 |
Remote Similarity | 0.5724 | NPC300299 |
Remote Similarity | 0.5723 | NPC293458 |
Remote Similarity | 0.5714 | NPC275467 |
Remote Similarity | 0.5714 | NPC222982 |
Remote Similarity | 0.5706 | NPC318183 |
Remote Similarity | 0.5704 | NPC228515 |
Remote Similarity | 0.5703 | NPC108339 |
Remote Similarity | 0.5694 | NPC475915 |
Remote Similarity | 0.5678 | NPC12857 |
Remote Similarity | 0.5674 | NPC313673 |
Remote Similarity | 0.5672 | NPC313810 |
Remote Similarity | 0.5669 | NPC314287 |
Remote Similarity | 0.5659 | NPC471319 |
Remote Similarity | 0.5659 | NPC471320 |
Remote Similarity | 0.5652 | NPC473329 |
Remote Similarity | 0.5649 | NPC122553 |
Remote Similarity | 0.5647 | NPC472118 |
Remote Similarity | 0.5641 | NPC470301 |
Remote Similarity | 0.5639 | NPC202613 |
Remote Similarity | 0.5638 | NPC328590 |
Remote Similarity | 0.5636 | NPC123241 |
Remote Similarity | 0.5636 | NPC61013 |
Remote Similarity | 0.5634 | NPC313449 |
Remote Similarity | 0.5625 | NPC316582 |
Remote Similarity | 0.5625 | NPC291070 |
Remote Similarity | 0.5625 | NPC246757 |
Remote Similarity | 0.5621 | NPC471652 |
Remote Similarity | 0.5614 | NPC6982 |
Remote Similarity | 0.5614 | NPC469671 |
Remote Similarity | 0.5614 | NPC126676 |
Remote Similarity | 0.5613 | NPC181527 |
Remote Similarity | 0.5613 | NPC319645 |
Remote Similarity | 0.5613 | NPC469560 |
Remote Similarity | 0.5608 | NPC119326 |
Remote Similarity | 0.5602 | NPC193410 |
Remote Similarity | 0.56 | NPC297532 |
Molecular Weight   | 308.08 |
ALogP   | 1.4759 |
MLogP   | 2.34 |
XLogP   | 4.047 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 73.12 |
RO5 Violation   | 0 |