Drug ID:   | NPD4047 |
Drug Name:   | B-220 |
Molecular Formula:   | C20H24N4 |
Canonical SMILES:   | CN(CCn1c2ccccc2c2=NC3C(N=c12)C=C(C)C(=C3)C)C |
Standard InCHI:   | InChI=1S/C20H24N4/c1-13-11-16-17(12-14(13)2)22-20-19(21-16)15-7-5-6-8-18(15)24(20)10-9-23(3)4/h5-8,11-12,16-17H,9-10H2,1-4H3 |
Standard InCHIKey:   | BTHRYMDZIKMPLW-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 | 0.8611 | NPC20144 |
Intermediate Similarity | 0.8138 | NPC125746 |
Intermediate Similarity | 0.8121 | NPC204141 |
Intermediate Similarity | 0.8027 | NPC104483 |
Intermediate Similarity | 0.8027 | NPC88097 |
Intermediate Similarity | 0.8026 | NPC40070 |
Intermediate Similarity | 0.8014 | NPC150259 |
Intermediate Similarity | 0.8 | NPC198988 |
Intermediate Similarity | 0.7972 | NPC22079 |
Intermediate Similarity | 0.7945 | NPC325252 |
Intermediate Similarity | 0.7881 | NPC469525 |
Intermediate Similarity | 0.7871 | NPC476219 |
Intermediate Similarity | 0.7852 | NPC238499 |
Intermediate Similarity | 0.7834 | NPC475990 |
Intermediate Similarity | 0.7829 | NPC143872 |
Intermediate Similarity | 0.7823 | NPC218268 |
Intermediate Similarity | 0.781 | NPC81561 |
Intermediate Similarity | 0.78 | NPC63157 |
Intermediate Similarity | 0.78 | NPC473868 |
Intermediate Similarity | 0.777 | NPC314102 |
Intermediate Similarity | 0.777 | NPC251722 |
Intermediate Similarity | 0.7756 | NPC476297 |
Intermediate Similarity | 0.7737 | NPC148140 |
Intermediate Similarity | 0.7733 | NPC59084 |
Intermediate Similarity | 0.7733 | NPC2949 |
Intermediate Similarity | 0.7707 | NPC51054 |
Intermediate Similarity | 0.7692 | NPC281094 |
Intermediate Similarity | 0.7688 | NPC478182 |
Intermediate Similarity | 0.7673 | NPC255229 |
Intermediate Similarity | 0.7673 | NPC122141 |
Intermediate Similarity | 0.7673 | NPC81229 |
Intermediate Similarity | 0.7667 | NPC73767 |
Intermediate Similarity | 0.7662 | NPC21605 |
Intermediate Similarity | 0.766 | NPC41174 |
Intermediate Similarity | 0.764 | NPC2165 |
Intermediate Similarity | 0.764 | NPC195507 |
Intermediate Similarity | 0.7626 | NPC54102 |
Intermediate Similarity | 0.7626 | NPC162689 |
Intermediate Similarity | 0.7625 | NPC470203 |
Intermediate Similarity | 0.7625 | NPC225018 |
Intermediate Similarity | 0.7616 | NPC469767 |
Intermediate Similarity | 0.7616 | NPC469779 |
Intermediate Similarity | 0.7616 | NPC469761 |
Intermediate Similarity | 0.7616 | NPC469768 |
Intermediate Similarity | 0.7616 | NPC469784 |
Intermediate Similarity | 0.7616 | NPC469783 |
Intermediate Similarity | 0.7616 | NPC469780 |
Intermediate Similarity | 0.761 | NPC206819 |
Intermediate Similarity | 0.761 | NPC318065 |
Intermediate Similarity | 0.761 | NPC474880 |
Intermediate Similarity | 0.761 | NPC221786 |
Intermediate Similarity | 0.7606 | NPC46358 |
Intermediate Similarity | 0.7597 | NPC478186 |
Intermediate Similarity | 0.7591 | NPC288232 |
Intermediate Similarity | 0.7576 | NPC317054 |
Intermediate Similarity | 0.7566 | NPC469766 |
Intermediate Similarity | 0.7566 | NPC277157 |
Intermediate Similarity | 0.7564 | NPC33421 |
Intermediate Similarity | 0.7562 | NPC229173 |
Intermediate Similarity | 0.7562 | NPC470204 |
Intermediate Similarity | 0.7552 | NPC122718 |
Intermediate Similarity | 0.7551 | NPC475450 |
Intermediate Similarity | 0.755 | NPC110126 |
Intermediate Similarity | 0.7548 | NPC470111 |
Intermediate Similarity | 0.7533 | NPC84911 |
Intermediate Similarity | 0.7532 | NPC470440 |
Intermediate Similarity | 0.7518 | NPC215519 |
Intermediate Similarity | 0.7516 | NPC194881 |
Intermediate Similarity | 0.75 | NPC37548 |
Intermediate Similarity | 0.75 | NPC115611 |
Intermediate Similarity | 0.75 | NPC293487 |
Intermediate Similarity | 0.7482 | NPC476566 |
Intermediate Similarity | 0.7482 | NPC192209 |
Intermediate Similarity | 0.7469 | NPC247987 |
Intermediate Similarity | 0.7468 | NPC232798 |
Intermediate Similarity | 0.7467 | NPC261195 |
Intermediate Similarity | 0.7467 | NPC96102 |
Intermediate Similarity | 0.7467 | NPC29886 |
Intermediate Similarity | 0.7448 | NPC250361 |
Intermediate Similarity | 0.7445 | NPC296163 |
Intermediate Similarity | 0.7436 | NPC201380 |
Intermediate Similarity | 0.7436 | NPC179787 |
Intermediate Similarity | 0.7432 | NPC82295 |
Intermediate Similarity | 0.7417 | NPC105127 |
Intermediate Similarity | 0.7415 | NPC473587 |
Intermediate Similarity | 0.7391 | NPC56765 |
Intermediate Similarity | 0.7389 | NPC321911 |
Intermediate Similarity | 0.7389 | NPC187951 |
Intermediate Similarity | 0.7383 | NPC473930 |
Intermediate Similarity | 0.7381 | NPC326575 |
Intermediate Similarity | 0.7378 | NPC478183 |
Intermediate Similarity | 0.7372 | NPC63545 |
Intermediate Similarity | 0.7365 | NPC475428 |
Intermediate Similarity | 0.7362 | NPC21174 |
Intermediate Similarity | 0.7362 | NPC478184 |
Intermediate Similarity | 0.7362 | NPC271797 |
Intermediate Similarity | 0.7358 | NPC325903 |
Intermediate Similarity | 0.7355 | NPC242556 |
Intermediate Similarity | 0.7347 | NPC473762 |
Intermediate Similarity | 0.7343 | NPC265605 |
Intermediate Similarity | 0.7343 | NPC48564 |
Intermediate Similarity | 0.7343 | NPC182570 |
Intermediate Similarity | 0.7342 | NPC53947 |
Intermediate Similarity | 0.7333 | NPC164802 |
Intermediate Similarity | 0.7329 | NPC286427 |
Intermediate Similarity | 0.7325 | NPC469811 |
Intermediate Similarity | 0.7315 | NPC179365 |
Intermediate Similarity | 0.7312 | NPC470507 |
Intermediate Similarity | 0.7312 | NPC38736 |
Intermediate Similarity | 0.7308 | NPC314372 |
Intermediate Similarity | 0.7301 | NPC478185 |
Intermediate Similarity | 0.7296 | NPC470233 |
Intermediate Similarity | 0.7294 | NPC16659 |
Intermediate Similarity | 0.729 | NPC190296 |
Intermediate Similarity | 0.7289 | NPC474897 |
Intermediate Similarity | 0.7289 | NPC91895 |
Intermediate Similarity | 0.7289 | NPC194411 |
Intermediate Similarity | 0.7289 | NPC65080 |
Intermediate Similarity | 0.7284 | NPC6436 |
Intermediate Similarity | 0.7284 | NPC477591 |
Intermediate Similarity | 0.7284 | NPC41257 |
Intermediate Similarity | 0.7273 | NPC284635 |
Intermediate Similarity | 0.7273 | NPC49217 |
Intermediate Similarity | 0.7273 | NPC279081 |
Intermediate Similarity | 0.7267 | NPC285469 |
Intermediate Similarity | 0.7267 | NPC21429 |
Intermediate Similarity | 0.7262 | NPC469938 |
Intermediate Similarity | 0.7261 | NPC288838 |
Intermediate Similarity | 0.7256 | NPC469541 |
Intermediate Similarity | 0.7235 | NPC265710 |
Intermediate Similarity | 0.7234 | NPC313449 |
Intermediate Similarity | 0.7233 | NPC105818 |
Intermediate Similarity | 0.7233 | NPC24678 |
Intermediate Similarity | 0.7222 | NPC129721 |
Intermediate Similarity | 0.7219 | NPC24594 |
Intermediate Similarity | 0.7219 | NPC280852 |
Intermediate Similarity | 0.7219 | NPC472122 |
Intermediate Similarity | 0.7215 | NPC114209 |
Intermediate Similarity | 0.7212 | NPC280864 |
Intermediate Similarity | 0.7212 | NPC17751 |
Intermediate Similarity | 0.7211 | NPC476140 |
Intermediate Similarity | 0.72 | NPC101165 |
Intermediate Similarity | 0.7197 | NPC285731 |
Intermediate Similarity | 0.7194 | NPC187036 |
Intermediate Similarity | 0.7186 | NPC32534 |
Intermediate Similarity | 0.717 | NPC2272 |
Intermediate Similarity | 0.717 | NPC124005 |
Intermediate Similarity | 0.7169 | NPC49954 |
Intermediate Similarity | 0.7169 | NPC474561 |
Intermediate Similarity | 0.7161 | NPC230002 |
Intermediate Similarity | 0.716 | NPC275305 |
Intermediate Similarity | 0.716 | NPC37423 |
Intermediate Similarity | 0.7143 | NPC73952 |
Intermediate Similarity | 0.7143 | NPC25008 |
Intermediate Similarity | 0.7143 | NPC469786 |
Intermediate Similarity | 0.7143 | NPC469765 |
Intermediate Similarity | 0.7143 | NPC200214 |
Intermediate Similarity | 0.7143 | NPC259644 |
Intermediate Similarity | 0.7143 | NPC169433 |
Intermediate Similarity | 0.7143 | NPC469763 |
Intermediate Similarity | 0.7143 | NPC469760 |
Intermediate Similarity | 0.7135 | NPC133261 |
Intermediate Similarity | 0.7126 | NPC317430 |
Intermediate Similarity | 0.7126 | NPC63751 |
Intermediate Similarity | 0.7125 | NPC148592 |
Intermediate Similarity | 0.7118 | NPC121903 |
Intermediate Similarity | 0.7117 | NPC236711 |
Intermediate Similarity | 0.7117 | NPC299594 |
Intermediate Similarity | 0.7117 | NPC216643 |
Intermediate Similarity | 0.7107 | NPC471957 |
Intermediate Similarity | 0.7107 | NPC477134 |
Intermediate Similarity | 0.7101 | NPC472123 |
Intermediate Similarity | 0.7101 | NPC161861 |
Intermediate Similarity | 0.7099 | NPC80597 |
Intermediate Similarity | 0.7099 | NPC211572 |
Intermediate Similarity | 0.7099 | NPC70922 |
Intermediate Similarity | 0.7099 | NPC75540 |
Intermediate Similarity | 0.7099 | NPC207726 |
Intermediate Similarity | 0.7099 | NPC212376 |
Intermediate Similarity | 0.7097 | NPC312092 |
Intermediate Similarity | 0.7093 | NPC15840 |
Intermediate Similarity | 0.7093 | NPC187827 |
Intermediate Similarity | 0.7093 | NPC472105 |
Intermediate Similarity | 0.7091 | NPC16667 |
Intermediate Similarity | 0.7091 | NPC282231 |
Intermediate Similarity | 0.7089 | NPC159856 |
Intermediate Similarity | 0.7076 | NPC234987 |
Intermediate Similarity | 0.7076 | NPC68354 |
Intermediate Similarity | 0.7076 | NPC28848 |
Intermediate Similarity | 0.7076 | NPC14325 |
Intermediate Similarity | 0.7076 | NPC240088 |
Intermediate Similarity | 0.7076 | NPC473380 |
Intermediate Similarity | 0.7075 | NPC476322 |
Intermediate Similarity | 0.7069 | NPC258480 |
Intermediate Similarity | 0.7066 | NPC56233 |
Intermediate Similarity | 0.7063 | NPC240136 |
Intermediate Similarity | 0.7063 | NPC297486 |
Intermediate Similarity | 0.7063 | NPC471402 |
Intermediate Similarity | 0.7055 | NPC476464 |
Intermediate Similarity | 0.7052 | NPC307191 |
TTD   | DIB003341 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 320.20 |
ALogP   | 1.1622 |
MLogP   | 3.22 |
XLogP   | 3.404 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 7 |
TPSA   | 32.89 |
RO5 Violation   | 0 |