Drug ID:   | NPD1898 |
Drug Name:   | BY-1949 |
Molecular Formula:   | C16H13NO4 |
Canonical SMILES:   | COc1ccc2c(c1)Oc1ccc(cc1N=C2C)C(=O)O |
Standard InCHI:   | InChI=1S/C16H13NO4/c1-9-12-5-4-11(20-2)8-15(12)21-14-6-3-10(16(18)19)7-13(14)17-9/h3-8H,1-2H3,(H,18,19) |
Standard InCHIKey:   | JTZGDJSJVQONAV-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 |
---|---|---|
High Similarity | 0.8571 | NPC315631 |
Intermediate Similarity | 0.8218 | NPC204179 |
Intermediate Similarity | 0.8156 | NPC9475 |
Intermediate Similarity | 0.815 | NPC306366 |
Intermediate Similarity | 0.7989 | NPC108847 |
Intermediate Similarity | 0.7966 | NPC314861 |
Intermediate Similarity | 0.774 | NPC231862 |
Intermediate Similarity | 0.7701 | NPC132751 |
Intermediate Similarity | 0.7598 | NPC57105 |
Intermediate Similarity | 0.7592 | NPC70340 |
Intermediate Similarity | 0.7566 | NPC288854 |
Intermediate Similarity | 0.7421 | NPC313886 |
Intermediate Similarity | 0.7418 | NPC227033 |
Intermediate Similarity | 0.7399 | NPC323798 |
Intermediate Similarity | 0.7326 | NPC314113 |
Intermediate Similarity | 0.7267 | NPC314252 |
Intermediate Similarity | 0.7234 | NPC8467 |
Intermediate Similarity | 0.7231 | NPC475411 |
Intermediate Similarity | 0.7222 | NPC314948 |
Intermediate Similarity | 0.7213 | NPC475983 |
Intermediate Similarity | 0.716 | NPC247779 |
Intermediate Similarity | 0.7136 | NPC478049 |
Intermediate Similarity | 0.7126 | NPC250266 |
Intermediate Similarity | 0.7126 | NPC266597 |
Intermediate Similarity | 0.7126 | NPC188879 |
Intermediate Similarity | 0.7119 | NPC17760 |
Intermediate Similarity | 0.711 | NPC223616 |
Intermediate Similarity | 0.7086 | NPC124269 |
Intermediate Similarity | 0.7086 | NPC99333 |
Intermediate Similarity | 0.7086 | NPC280284 |
Intermediate Similarity | 0.7086 | NPC188947 |
Intermediate Similarity | 0.7079 | NPC470216 |
Intermediate Similarity | 0.7076 | NPC128348 |
Intermediate Similarity | 0.7076 | NPC309717 |
Intermediate Similarity | 0.7076 | NPC189106 |
Intermediate Similarity | 0.7076 | NPC164236 |
Intermediate Similarity | 0.7076 | NPC112192 |
Intermediate Similarity | 0.7076 | NPC66384 |
Intermediate Similarity | 0.7069 | NPC240593 |
Intermediate Similarity | 0.7069 | NPC231772 |
Intermediate Similarity | 0.7069 | NPC473887 |
Intermediate Similarity | 0.7069 | NPC124784 |
Intermediate Similarity | 0.7069 | NPC127447 |
Intermediate Similarity | 0.7069 | NPC47815 |
Intermediate Similarity | 0.7069 | NPC194281 |
Intermediate Similarity | 0.7069 | NPC29353 |
Intermediate Similarity | 0.7069 | NPC234133 |
Intermediate Similarity | 0.7068 | NPC221792 |
Intermediate Similarity | 0.7068 | NPC474815 |
Intermediate Similarity | 0.7065 | NPC235628 |
Intermediate Similarity | 0.7059 | NPC313466 |
Intermediate Similarity | 0.7039 | NPC469953 |
Intermediate Similarity | 0.7035 | NPC257756 |
Intermediate Similarity | 0.7035 | NPC87231 |
Intermediate Similarity | 0.7035 | NPC212631 |
Intermediate Similarity | 0.7035 | NPC129132 |
Intermediate Similarity | 0.7035 | NPC205468 |
Intermediate Similarity | 0.7033 | NPC30749 |
Intermediate Similarity | 0.7029 | NPC275055 |
Intermediate Similarity | 0.7029 | NPC290291 |
Intermediate Similarity | 0.702 | NPC114039 |
Intermediate Similarity | 0.702 | NPC206109 |
Intermediate Similarity | 0.7017 | NPC107636 |
Intermediate Similarity | 0.7016 | NPC292213 |
Intermediate Similarity | 0.7016 | NPC117713 |
Intermediate Similarity | 0.701 | NPC469829 |
Intermediate Similarity | 0.7006 | NPC269652 |
Intermediate Similarity | 0.7006 | NPC281207 |
Intermediate Similarity | 0.7 | NPC99454 |
Intermediate Similarity | 0.7 | NPC130176 |
Remote Similarity | 0.6994 | NPC188646 |
Remote Similarity | 0.6994 | NPC337373 |
Remote Similarity | 0.6994 | NPC175098 |
Remote Similarity | 0.6994 | NPC263670 |
Remote Similarity | 0.6994 | NPC27643 |
Remote Similarity | 0.6994 | NPC139813 |
Remote Similarity | 0.6994 | NPC192304 |
Remote Similarity | 0.6994 | NPC312318 |
Remote Similarity | 0.6994 | NPC56031 |
Remote Similarity | 0.6994 | NPC472365 |
Remote Similarity | 0.6994 | NPC242294 |
Remote Similarity | 0.699 | NPC198160 |
Remote Similarity | 0.6983 | NPC66404 |
Remote Similarity | 0.6983 | NPC95123 |
Remote Similarity | 0.6977 | NPC64359 |
Remote Similarity | 0.6977 | NPC308037 |
Remote Similarity | 0.6977 | NPC262359 |
Remote Similarity | 0.6971 | NPC181526 |
Remote Similarity | 0.6971 | NPC13408 |
Remote Similarity | 0.6966 | NPC105648 |
Remote Similarity | 0.6966 | NPC103362 |
Remote Similarity | 0.6966 | NPC3188 |
Remote Similarity | 0.6966 | NPC136840 |
Remote Similarity | 0.6966 | NPC110969 |
Remote Similarity | 0.6961 | NPC288759 |
Remote Similarity | 0.6961 | NPC15987 |
Remote Similarity | 0.6959 | NPC42292 |
Remote Similarity | 0.6959 | NPC307732 |
Remote Similarity | 0.6954 | NPC286336 |
Remote Similarity | 0.6954 | NPC172262 |
Remote Similarity | 0.6954 | NPC66705 |
Remote Similarity | 0.6949 | NPC225153 |
Remote Similarity | 0.6949 | NPC78913 |
Remote Similarity | 0.6949 | NPC310135 |
Remote Similarity | 0.6949 | NPC222342 |
Remote Similarity | 0.6949 | NPC274784 |
Remote Similarity | 0.6949 | NPC152042 |
Remote Similarity | 0.6949 | NPC20709 |
Remote Similarity | 0.6949 | NPC310370 |
Remote Similarity | 0.6949 | NPC254994 |
Remote Similarity | 0.6949 | NPC261234 |
Remote Similarity | 0.6949 | NPC241838 |
Remote Similarity | 0.6949 | NPC329203 |
Remote Similarity | 0.6949 | NPC150648 |
Remote Similarity | 0.6949 | NPC143799 |
Remote Similarity | 0.6949 | NPC18260 |
Remote Similarity | 0.6949 | NPC265871 |
Remote Similarity | 0.6949 | NPC136095 |
Remote Similarity | 0.6949 | NPC183642 |
Remote Similarity | 0.6944 | NPC134621 |
Remote Similarity | 0.6941 | NPC2596 |
Remote Similarity | 0.694 | NPC295036 |
Remote Similarity | 0.6938 | NPC218303 |
Remote Similarity | 0.6932 | NPC103001 |
Remote Similarity | 0.6932 | NPC228661 |
Remote Similarity | 0.6927 | NPC36181 |
Remote Similarity | 0.6927 | NPC202981 |
Remote Similarity | 0.6927 | NPC474902 |
Remote Similarity | 0.6927 | NPC226636 |
Remote Similarity | 0.6927 | NPC11561 |
Remote Similarity | 0.6919 | NPC473194 |
Remote Similarity | 0.6919 | NPC290227 |
Remote Similarity | 0.6915 | NPC127362 |
Remote Similarity | 0.6914 | NPC239495 |
Remote Similarity | 0.6914 | NPC471316 |
Remote Similarity | 0.6914 | NPC9985 |
Remote Similarity | 0.6912 | NPC214368 |
Remote Similarity | 0.6911 | NPC95412 |
Remote Similarity | 0.691 | NPC284550 |
Remote Similarity | 0.691 | NPC220106 |
Remote Similarity | 0.691 | NPC6407 |
Remote Similarity | 0.691 | NPC241100 |
Remote Similarity | 0.691 | NPC110228 |
Remote Similarity | 0.691 | NPC172986 |
Remote Similarity | 0.691 | NPC159275 |
Remote Similarity | 0.691 | NPC146679 |
Remote Similarity | 0.691 | NPC270883 |
Remote Similarity | 0.691 | NPC150522 |
Remote Similarity | 0.691 | NPC230285 |
Remote Similarity | 0.691 | NPC59951 |
Remote Similarity | 0.691 | NPC261227 |
Remote Similarity | 0.691 | NPC188243 |
Remote Similarity | 0.691 | NPC184536 |
Remote Similarity | 0.691 | NPC103342 |
Remote Similarity | 0.691 | NPC103904 |
Remote Similarity | 0.691 | NPC69769 |
Remote Similarity | 0.691 | NPC76445 |
Remote Similarity | 0.691 | NPC129853 |
Remote Similarity | 0.6908 | NPC257266 |
Remote Similarity | 0.6908 | NPC212123 |
Remote Similarity | 0.6906 | NPC153758 |
Remote Similarity | 0.6906 | NPC470322 |
Remote Similarity | 0.6906 | NPC237208 |
Remote Similarity | 0.6906 | NPC154217 |
Remote Similarity | 0.6905 | NPC305542 |
Remote Similarity | 0.6905 | NPC116178 |
Remote Similarity | 0.69 | NPC471825 |
Remote Similarity | 0.6897 | NPC28753 |
Remote Similarity | 0.6897 | NPC82225 |
Remote Similarity | 0.6897 | NPC213216 |
Remote Similarity | 0.6897 | NPC78540 |
Remote Similarity | 0.6897 | NPC57601 |
Remote Similarity | 0.6897 | NPC20560 |
Remote Similarity | 0.6897 | NPC159623 |
Remote Similarity | 0.6897 | NPC294593 |
Remote Similarity | 0.6897 | NPC18877 |
Remote Similarity | 0.6897 | NPC274121 |
Remote Similarity | 0.6897 | NPC204960 |
Remote Similarity | 0.6897 | NPC50898 |
Remote Similarity | 0.6897 | NPC144051 |
Remote Similarity | 0.6895 | NPC83241 |
Remote Similarity | 0.6893 | NPC472460 |
Remote Similarity | 0.6893 | NPC276905 |
Remote Similarity | 0.6893 | NPC201395 |
Remote Similarity | 0.6893 | NPC147686 |
Remote Similarity | 0.6893 | NPC118813 |
Remote Similarity | 0.6893 | NPC329225 |
Remote Similarity | 0.6893 | NPC71903 |
Remote Similarity | 0.6889 | NPC302181 |
Remote Similarity | 0.6889 | NPC106985 |
Remote Similarity | 0.6889 | NPC39329 |
Remote Similarity | 0.6889 | NPC68104 |
Remote Similarity | 0.6889 | NPC149026 |
Remote Similarity | 0.6889 | NPC221432 |
Remote Similarity | 0.6889 | NPC91560 |
Remote Similarity | 0.6889 | NPC257097 |
Remote Similarity | 0.6889 | NPC164980 |
Remote Similarity | 0.6889 | NPC75049 |
Remote Similarity | 0.6889 | NPC196459 |
Remote Similarity | 0.6889 | NPC150408 |
TTD   | DIB014704 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 283.08 |
ALogP   | -0.5414 |
MLogP   | 2.67 |
XLogP   | 2.892 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 68.12 |
RO5 Violation   | 0 |