Drug ID:   | NPD5445 |
Drug Name:   | Bentiromide |
Molecular Formula:   | C23H20N2O5 |
Canonical SMILES:   | O=C([C@@H](N=C(c1ccccc1)O)Cc1ccc(cc1)O)Nc1ccc(cc1)C(=O)O |
Standard InCHI:   | InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1 |
Standard InCHIKey:   | SPPTWHFVYKCNNK-FQEVSTJZSA-N |
Max Developmental Stage:   | Approved |
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 | 0.7791 | NPC242933 |
Intermediate Similarity | 0.7701 | NPC191863 |
Intermediate Similarity | 0.7701 | NPC133470 |
Intermediate Similarity | 0.7701 | NPC289776 |
Intermediate Similarity | 0.75 | NPC199737 |
Intermediate Similarity | 0.7485 | NPC144691 |
Intermediate Similarity | 0.7458 | NPC189116 |
Intermediate Similarity | 0.7301 | NPC314098 |
Intermediate Similarity | 0.7291 | NPC322064 |
Intermediate Similarity | 0.7286 | NPC39679 |
Intermediate Similarity | 0.7278 | NPC472241 |
Intermediate Similarity | 0.7267 | NPC315829 |
Intermediate Similarity | 0.7253 | NPC474814 |
Intermediate Similarity | 0.7253 | NPC112336 |
Intermediate Similarity | 0.7251 | NPC472242 |
Intermediate Similarity | 0.7243 | NPC474815 |
Intermediate Similarity | 0.7239 | NPC325651 |
Intermediate Similarity | 0.7236 | NPC270918 |
Intermediate Similarity | 0.7225 | NPC203628 |
Intermediate Similarity | 0.7225 | NPC92803 |
Intermediate Similarity | 0.7219 | NPC470317 |
Intermediate Similarity | 0.7211 | NPC18890 |
Intermediate Similarity | 0.7202 | NPC238412 |
Intermediate Similarity | 0.7198 | NPC471778 |
Intermediate Similarity | 0.7181 | NPC471742 |
Intermediate Similarity | 0.7179 | NPC306376 |
Intermediate Similarity | 0.7174 | NPC328611 |
Intermediate Similarity | 0.7167 | NPC223207 |
Intermediate Similarity | 0.7165 | NPC303214 |
Intermediate Similarity | 0.716 | NPC472243 |
Intermediate Similarity | 0.7143 | NPC287358 |
Intermediate Similarity | 0.7135 | NPC196243 |
Intermediate Similarity | 0.7127 | NPC290755 |
Intermediate Similarity | 0.7127 | NPC471771 |
Intermediate Similarity | 0.7127 | NPC304074 |
Intermediate Similarity | 0.7127 | NPC471130 |
Intermediate Similarity | 0.7126 | NPC237649 |
Intermediate Similarity | 0.7126 | NPC300596 |
Intermediate Similarity | 0.7111 | NPC88970 |
Intermediate Similarity | 0.711 | NPC478039 |
Intermediate Similarity | 0.7108 | NPC244866 |
Intermediate Similarity | 0.7108 | NPC250448 |
Intermediate Similarity | 0.7105 | NPC150308 |
Intermediate Similarity | 0.7099 | NPC205946 |
Intermediate Similarity | 0.7097 | NPC14849 |
Intermediate Similarity | 0.7094 | NPC87413 |
Intermediate Similarity | 0.7094 | NPC23294 |
Intermediate Similarity | 0.7083 | NPC313293 |
Intermediate Similarity | 0.7083 | NPC5630 |
Intermediate Similarity | 0.7076 | NPC301702 |
Intermediate Similarity | 0.7071 | NPC471944 |
Intermediate Similarity | 0.7071 | NPC232600 |
Intermediate Similarity | 0.7069 | NPC254798 |
Intermediate Similarity | 0.7059 | NPC194671 |
Intermediate Similarity | 0.7059 | NPC147298 |
Intermediate Similarity | 0.7059 | NPC182057 |
Intermediate Similarity | 0.7059 | NPC131450 |
Intermediate Similarity | 0.7059 | NPC269750 |
Intermediate Similarity | 0.7049 | NPC66490 |
Intermediate Similarity | 0.7044 | NPC303951 |
Intermediate Similarity | 0.7043 | NPC471743 |
Intermediate Similarity | 0.7039 | NPC3207 |
Intermediate Similarity | 0.703 | NPC210828 |
Intermediate Similarity | 0.703 | NPC86834 |
Intermediate Similarity | 0.7027 | NPC73280 |
Intermediate Similarity | 0.7021 | NPC39822 |
Intermediate Similarity | 0.7018 | NPC43477 |
Intermediate Similarity | 0.7017 | NPC475983 |
Intermediate Similarity | 0.7011 | NPC146370 |
Intermediate Similarity | 0.7011 | NPC198254 |
Intermediate Similarity | 0.7011 | NPC274198 |
Intermediate Similarity | 0.7005 | NPC472284 |
Intermediate Similarity | 0.7 | NPC220851 |
Intermediate Similarity | 0.7 | NPC150323 |
Intermediate Similarity | 0.7 | NPC103250 |
Intermediate Similarity | 0.7 | NPC476098 |
Intermediate Similarity | 0.7 | NPC469243 |
Remote Similarity | 0.699 | NPC298449 |
Remote Similarity | 0.6989 | NPC279871 |
Remote Similarity | 0.6989 | NPC233702 |
Remote Similarity | 0.6989 | NPC248862 |
Remote Similarity | 0.6981 | NPC24370 |
Remote Similarity | 0.6981 | NPC319232 |
Remote Similarity | 0.6981 | NPC214142 |
Remote Similarity | 0.6978 | NPC204867 |
Remote Similarity | 0.6977 | NPC132329 |
Remote Similarity | 0.6974 | NPC45850 |
Remote Similarity | 0.6973 | NPC89831 |
Remote Similarity | 0.6967 | NPC51388 |
Remote Similarity | 0.6963 | NPC235194 |
Remote Similarity | 0.6963 | NPC241025 |
Remote Similarity | 0.6961 | NPC27904 |
Remote Similarity | 0.6957 | NPC330009 |
Remote Similarity | 0.6954 | NPC119569 |
Remote Similarity | 0.6954 | NPC16188 |
Remote Similarity | 0.6948 | NPC304307 |
Remote Similarity | 0.6948 | NPC118559 |
Remote Similarity | 0.6948 | NPC261251 |
Remote Similarity | 0.6948 | NPC34580 |
Remote Similarity | 0.6948 | NPC124920 |
Remote Similarity | 0.6946 | NPC326966 |
Remote Similarity | 0.6946 | NPC257390 |
Remote Similarity | 0.6944 | NPC284888 |
Remote Similarity | 0.6942 | NPC471741 |
Remote Similarity | 0.6927 | NPC9894 |
Remote Similarity | 0.6919 | NPC276506 |
Remote Similarity | 0.6919 | NPC478141 |
Remote Similarity | 0.6916 | NPC100547 |
Remote Similarity | 0.6916 | NPC194740 |
Remote Similarity | 0.6915 | NPC9475 |
Remote Similarity | 0.6911 | NPC294951 |
Remote Similarity | 0.6908 | NPC118228 |
Remote Similarity | 0.6906 | NPC475544 |
Remote Similarity | 0.6905 | NPC174760 |
Remote Similarity | 0.6902 | NPC182131 |
Remote Similarity | 0.6902 | NPC328649 |
Remote Similarity | 0.6898 | NPC303225 |
Remote Similarity | 0.6897 | NPC473804 |
Remote Similarity | 0.6897 | NPC4687 |
Remote Similarity | 0.6895 | NPC288305 |
Remote Similarity | 0.6893 | NPC241392 |
Remote Similarity | 0.6891 | NPC473815 |
Remote Similarity | 0.6886 | NPC120251 |
Remote Similarity | 0.6884 | NPC223409 |
Remote Similarity | 0.6884 | NPC95240 |
Remote Similarity | 0.6884 | NPC322135 |
Remote Similarity | 0.6882 | NPC292265 |
Remote Similarity | 0.6879 | NPC13696 |
Remote Similarity | 0.6869 | NPC74153 |
Remote Similarity | 0.6869 | NPC473814 |
Remote Similarity | 0.6869 | NPC78767 |
Remote Similarity | 0.6865 | NPC315388 |
Remote Similarity | 0.6864 | NPC474473 |
Remote Similarity | 0.6864 | NPC253476 |
Remote Similarity | 0.6853 | NPC276517 |
Remote Similarity | 0.6852 | NPC14288 |
Remote Similarity | 0.6845 | NPC306804 |
Remote Similarity | 0.6842 | NPC293151 |
Remote Similarity | 0.6842 | NPC313694 |
Remote Similarity | 0.6842 | NPC242159 |
Remote Similarity | 0.6842 | NPC271792 |
Remote Similarity | 0.6842 | NPC27041 |
Remote Similarity | 0.6832 | NPC473460 |
Remote Similarity | 0.6829 | NPC325297 |
Remote Similarity | 0.6826 | NPC472245 |
Remote Similarity | 0.6825 | NPC150239 |
Remote Similarity | 0.6824 | NPC473360 |
Remote Similarity | 0.682 | NPC54803 |
Remote Similarity | 0.682 | NPC321592 |
Remote Similarity | 0.6814 | NPC222561 |
Remote Similarity | 0.6814 | NPC283117 |
Remote Similarity | 0.6814 | NPC471155 |
Remote Similarity | 0.681 | NPC264285 |
Remote Similarity | 0.681 | NPC27581 |
Remote Similarity | 0.6809 | NPC159767 |
Remote Similarity | 0.6809 | NPC158277 |
Remote Similarity | 0.6809 | NPC155506 |
Remote Similarity | 0.6809 | NPC165285 |
Remote Similarity | 0.6804 | NPC206186 |
Remote Similarity | 0.6802 | NPC48202 |
Remote Similarity | 0.68 | NPC314186 |
Remote Similarity | 0.68 | NPC323798 |
Remote Similarity | 0.6798 | NPC473422 |
Remote Similarity | 0.6796 | NPC309845 |
Remote Similarity | 0.6794 | NPC74969 |
Remote Similarity | 0.6794 | NPC469928 |
Remote Similarity | 0.6793 | NPC139506 |
Remote Similarity | 0.6793 | NPC292143 |
Remote Similarity | 0.6793 | NPC63931 |
Remote Similarity | 0.6791 | NPC318183 |
Remote Similarity | 0.6791 | NPC469671 |
Remote Similarity | 0.6791 | NPC126676 |
Remote Similarity | 0.6789 | NPC323198 |
Remote Similarity | 0.6789 | NPC474041 |
Remote Similarity | 0.6789 | NPC323752 |
Remote Similarity | 0.6786 | NPC22476 |
Remote Similarity | 0.6784 | NPC6913 |
Remote Similarity | 0.6784 | NPC141454 |
Remote Similarity | 0.678 | NPC270241 |
Remote Similarity | 0.6778 | NPC473580 |
Remote Similarity | 0.6774 | NPC470971 |
Remote Similarity | 0.6774 | NPC474701 |
Remote Similarity | 0.6771 | NPC471785 |
Remote Similarity | 0.6769 | NPC183805 |
Remote Similarity | 0.6768 | NPC93390 |
Remote Similarity | 0.6768 | NPC146724 |
Remote Similarity | 0.6766 | NPC150863 |
Remote Similarity | 0.6765 | NPC225400 |
Remote Similarity | 0.6765 | NPC472287 |
Remote Similarity | 0.6765 | NPC300156 |
Remote Similarity | 0.6765 | NPC472286 |
Remote Similarity | 0.6763 | NPC314252 |
Remote Similarity | 0.6763 | NPC294375 |
Remote Similarity | 0.6763 | NPC47986 |
Remote Similarity | 0.6762 | NPC169402 |
Remote Similarity | 0.6762 | NPC126556 |
Remote Similarity | 0.676 | NPC202198 |
Remote Similarity | 0.6759 | NPC274640 |
Remote Similarity | 0.6758 | NPC33064 |
Remote Similarity | 0.6758 | NPC245055 |
TTD   | DIB013892 |
DrugBank   | DB00522 |
ChEMBL   | CHEMBL1200368 |
IUPHAR/BPS   | |
PharmaGKB   | PA164750572 |
KEGG Drug   | D01346 |
PubChem CID   | |
ChEBI   | 31263 |
CAS Number   | 37106-97-1 |
Molecular Weight   | 404.14 |
ALogP   | -1.5112 |
MLogP   | 3.22 |
XLogP   | 5.15 |
HDA   | 6 |
HBD   | 4 |
Rotatable Bonds   | 11 |
TPSA   | 119.22 |
RO5 Violation   | 1 |