Drug ID:   | NPD3829 |
Drug Name:   | |
Molecular Formula:   | C20H19FN4S |
Canonical SMILES:   | CN1CC[N+](=C2[NH+]c3ccc(cc3Nc3c2c2ccccc2s3)F)CC1 |
Standard InCHI:   | InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12H,8-11H2,1H3,(H,22,23)/p+2 |
Standard InCHIKey:   | UBUKKSRDDSRYPB-UHFFFAOYSA-P |
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 | 0.677 | NPC473417 |
Remote Similarity | 0.6686 | NPC321617 |
Remote Similarity | 0.6591 | NPC476297 |
Remote Similarity | 0.6534 | NPC161108 |
Remote Similarity | 0.6516 | NPC288232 |
Remote Similarity | 0.6515 | NPC469308 |
Remote Similarity | 0.6491 | NPC63157 |
Remote Similarity | 0.6491 | NPC473868 |
Remote Similarity | 0.6404 | NPC476219 |
Remote Similarity | 0.64 | NPC21605 |
Remote Similarity | 0.6379 | NPC204141 |
Remote Similarity | 0.6375 | NPC475915 |
Remote Similarity | 0.6358 | NPC320863 |
Remote Similarity | 0.6341 | NPC147810 |
Remote Similarity | 0.6331 | NPC198988 |
Remote Similarity | 0.6328 | NPC148592 |
Remote Similarity | 0.6316 | NPC173344 |
Remote Similarity | 0.6292 | NPC470233 |
Remote Similarity | 0.6286 | NPC149014 |
Remote Similarity | 0.6279 | NPC88097 |
Remote Similarity | 0.6275 | NPC302790 |
Remote Similarity | 0.6263 | NPC164228 |
Remote Similarity | 0.6243 | NPC59084 |
Remote Similarity | 0.6243 | NPC115611 |
Remote Similarity | 0.623 | NPC470203 |
Remote Similarity | 0.6226 | NPC192209 |
Remote Similarity | 0.6226 | NPC77022 |
Remote Similarity | 0.6209 | NPC475990 |
Remote Similarity | 0.6209 | NPC474880 |
Remote Similarity | 0.6209 | NPC221786 |
Remote Similarity | 0.62 | NPC291610 |
Remote Similarity | 0.6199 | NPC325252 |
Remote Similarity | 0.6197 | NPC216221 |
Remote Similarity | 0.6175 | NPC229173 |
Remote Similarity | 0.6175 | NPC470204 |
Remote Similarity | 0.6149 | NPC2949 |
Remote Similarity | 0.6125 | NPC313449 |
Remote Similarity | 0.612 | NPC474791 |
Remote Similarity | 0.6118 | NPC328877 |
Remote Similarity | 0.6087 | NPC122141 |
Remote Similarity | 0.6087 | NPC66699 |
Remote Similarity | 0.6084 | NPC252794 |
Remote Similarity | 0.6077 | NPC325903 |
Remote Similarity | 0.6076 | NPC187036 |
Remote Similarity | 0.6076 | NPC296163 |
Remote Similarity | 0.6066 | NPC469897 |
Remote Similarity | 0.6065 | NPC164802 |
Remote Similarity | 0.6062 | NPC313673 |
Remote Similarity | 0.6057 | NPC284635 |
Remote Similarity | 0.6056 | NPC33421 |
Remote Similarity | 0.6056 | NPC40070 |
Remote Similarity | 0.6039 | NPC175916 |
Remote Similarity | 0.6034 | NPC179787 |
Remote Similarity | 0.6034 | NPC201380 |
Remote Similarity | 0.6011 | NPC470440 |
Remote Similarity | 0.6 | NPC124636 |
Remote Similarity | 0.6 | NPC321911 |
Remote Similarity | 0.6 | NPC21429 |
Remote Similarity | 0.5989 | NPC20144 |
Remote Similarity | 0.5988 | NPC264580 |
Remote Similarity | 0.5979 | NPC474897 |
Remote Similarity | 0.5978 | NPC63545 |
Remote Similarity | 0.5977 | NPC314102 |
Remote Similarity | 0.5977 | NPC251722 |
Remote Similarity | 0.5976 | NPC9856 |
Remote Similarity | 0.5972 | NPC193370 |
Remote Similarity | 0.5969 | NPC317054 |
Remote Similarity | 0.5968 | NPC225018 |
Remote Similarity | 0.5965 | NPC101165 |
Remote Similarity | 0.5965 | NPC475450 |
Remote Similarity | 0.5952 | NPC145754 |
Remote Similarity | 0.5952 | NPC476950 |
Remote Similarity | 0.5944 | NPC114209 |
Remote Similarity | 0.5944 | NPC469811 |
Remote Similarity | 0.5938 | NPC280852 |
Remote Similarity | 0.5936 | NPC247987 |
Remote Similarity | 0.5936 | NPC317105 |
Remote Similarity | 0.5932 | NPC88121 |
Remote Similarity | 0.592 | NPC218268 |
Remote Similarity | 0.5917 | NPC328590 |
Remote Similarity | 0.5906 | NPC53044 |
Remote Similarity | 0.5906 | NPC22079 |
Remote Similarity | 0.5897 | NPC79618 |
Remote Similarity | 0.5897 | NPC434 |
Remote Similarity | 0.5895 | NPC91895 |
Remote Similarity | 0.5886 | NPC125746 |
Remote Similarity | 0.5885 | NPC189812 |
Remote Similarity | 0.5885 | NPC329688 |
Remote Similarity | 0.5875 | NPC314141 |
Remote Similarity | 0.586 | NPC56765 |
Remote Similarity | 0.5858 | NPC250361 |
Remote Similarity | 0.5856 | NPC109787 |
Remote Similarity | 0.5851 | NPC271797 |
Remote Similarity | 0.5851 | NPC21174 |
Remote Similarity | 0.5848 | NPC473587 |
Remote Similarity | 0.5847 | NPC470823 |
Remote Similarity | 0.5838 | NPC473930 |
Remote Similarity | 0.582 | NPC2165 |
Remote Similarity | 0.582 | NPC195507 |
Remote Similarity | 0.5819 | NPC73767 |
Remote Similarity | 0.5819 | NPC110126 |
Remote Similarity | 0.5819 | NPC104483 |
Remote Similarity | 0.5816 | NPC307191 |
Remote Similarity | 0.5815 | NPC200214 |
Remote Similarity | 0.5814 | NPC475428 |
Remote Similarity | 0.5806 | NPC236711 |
Remote Similarity | 0.5801 | NPC143872 |
Remote Similarity | 0.5792 | NPC53947 |
Remote Similarity | 0.5792 | NPC206592 |
Remote Similarity | 0.5789 | NPC473762 |
Remote Similarity | 0.5787 | NPC469783 |
Remote Similarity | 0.5787 | NPC469767 |
Remote Similarity | 0.5787 | NPC469761 |
Remote Similarity | 0.5787 | NPC469784 |
Remote Similarity | 0.5787 | NPC469768 |
Remote Similarity | 0.5787 | NPC469780 |
Remote Similarity | 0.5787 | NPC469779 |
Remote Similarity | 0.5781 | NPC82331 |
Remote Similarity | 0.578 | NPC179365 |
Remote Similarity | 0.5769 | NPC470111 |
Remote Similarity | 0.5765 | NPC476140 |
Remote Similarity | 0.5765 | NPC469949 |
Remote Similarity | 0.5761 | NPC216713 |
Remote Similarity | 0.5758 | NPC54102 |
Remote Similarity | 0.5758 | NPC162689 |
Remote Similarity | 0.5758 | NPC108011 |
Remote Similarity | 0.5754 | NPC469766 |
Remote Similarity | 0.5745 | NPC215584 |
Remote Similarity | 0.5745 | NPC44773 |
Remote Similarity | 0.5742 | NPC474430 |
Remote Similarity | 0.574 | NPC122718 |
Remote Similarity | 0.573 | NPC2823 |
Remote Similarity | 0.5723 | NPC282398 |
Remote Similarity | 0.5722 | NPC316910 |
Remote Similarity | 0.5714 | NPC300299 |
Remote Similarity | 0.5714 | NPC288838 |
Remote Similarity | 0.5706 | NPC105127 |
Remote Similarity | 0.5706 | NPC84911 |
Remote Similarity | 0.5706 | NPC273714 |
Remote Similarity | 0.57 | NPC141612 |
Remote Similarity | 0.57 | NPC135601 |
Remote Similarity | 0.57 | NPC17273 |
Remote Similarity | 0.5697 | NPC81561 |
Remote Similarity | 0.5693 | NPC231536 |
Remote Similarity | 0.5692 | NPC474958 |
Remote Similarity | 0.5691 | NPC318065 |
Remote Similarity | 0.5691 | NPC206819 |
Remote Similarity | 0.569 | NPC471322 |
Remote Similarity | 0.5685 | NPC16659 |
Remote Similarity | 0.5684 | NPC478182 |
Remote Similarity | 0.5684 | NPC478184 |
Remote Similarity | 0.5684 | NPC476118 |
Remote Similarity | 0.5683 | NPC471957 |
Remote Similarity | 0.5678 | NPC472294 |
Remote Similarity | 0.5677 | NPC317430 |
Remote Similarity | 0.5673 | NPC478079 |
Remote Similarity | 0.567 | NPC161861 |
Remote Similarity | 0.567 | NPC472123 |
Remote Similarity | 0.5663 | NPC248454 |
Remote Similarity | 0.5659 | NPC469735 |
Remote Similarity | 0.565 | NPC133003 |
Remote Similarity | 0.565 | NPC29886 |
Remote Similarity | 0.565 | NPC261195 |
Remote Similarity | 0.565 | NPC96102 |
Remote Similarity | 0.5647 | NPC27740 |
Remote Similarity | 0.5645 | NPC295021 |
Remote Similarity | 0.5642 | NPC312092 |
Remote Similarity | 0.5638 | NPC216643 |
Remote Similarity | 0.5638 | NPC286427 |
Remote Similarity | 0.5636 | NPC476566 |
Remote Similarity | 0.5636 | NPC148140 |
Remote Similarity | 0.5635 | NPC265710 |
Remote Similarity | 0.5632 | NPC478185 |
Remote Similarity | 0.5628 | NPC469740 |
Remote Similarity | 0.5628 | NPC478186 |
Remote Similarity | 0.5625 | NPC49217 |
Remote Similarity | 0.5621 | NPC41174 |
Remote Similarity | 0.5618 | NPC150259 |
Remote Similarity | 0.5614 | NPC245244 |
Remote Similarity | 0.5614 | NPC146373 |
Remote Similarity | 0.5614 | NPC166424 |
Remote Similarity | 0.5613 | NPC471191 |
Remote Similarity | 0.5608 | NPC41257 |
Remote Similarity | 0.5606 | NPC88110 |
Remote Similarity | 0.5605 | NPC469974 |
Remote Similarity | 0.5602 | NPC90723 |
Molecular Weight   | 368.15 |
ALogP   | -1.692 |
MLogP   | 3 |
XLogP   | 3.477 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 2 |
TPSA   | 63.13 |
RO5 Violation   | 0 |