Drug ID:   | NPD2916 |
Drug Name:   | RS-2135 |
Molecular Formula:   | C18H20N2O2 |
Canonical SMILES:   | N[C@@H]1Cc2c3c(O)cccc3n3c2[C@@H]2[C@H]1CCC[C@@H]2CC3=O |
Standard InCHI:   | InChI=1S/C18H20N2O2/c19-12-8-11-17-13(5-2-6-14(17)21)20-15(22)7-9-3-1-4-10(12)16(9)18(11)20/h2,5-6,9-10,12,16,21H,1,3-4,7-8,19H2/t9-,10+,12-,16+/m1/s1 |
Standard InCHIKey:   | OECDXEBJRAHXDW-HDINQQKLSA-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 |
---|---|---|
Intermediate Similarity | 0.8204 | NPC330009 |
Intermediate Similarity | 0.8131 | NPC306376 |
Intermediate Similarity | 0.8029 | NPC469928 |
Intermediate Similarity | 0.799 | NPC270918 |
Intermediate Similarity | 0.7937 | NPC474409 |
Intermediate Similarity | 0.7931 | NPC476098 |
Intermediate Similarity | 0.7902 | NPC53344 |
Intermediate Similarity | 0.7867 | NPC264285 |
Intermediate Similarity | 0.7857 | NPC152768 |
Intermediate Similarity | 0.7857 | NPC148183 |
Intermediate Similarity | 0.7846 | NPC94943 |
Intermediate Similarity | 0.7843 | NPC200836 |
Intermediate Similarity | 0.7837 | NPC23294 |
Intermediate Similarity | 0.782 | NPC305984 |
Intermediate Similarity | 0.7811 | NPC153042 |
Intermediate Similarity | 0.78 | NPC276517 |
Intermediate Similarity | 0.7795 | NPC190007 |
Intermediate Similarity | 0.7788 | NPC303951 |
Intermediate Similarity | 0.7783 | NPC249040 |
Intermediate Similarity | 0.7783 | NPC303658 |
Intermediate Similarity | 0.7778 | NPC210828 |
Intermediate Similarity | 0.7778 | NPC86834 |
Intermediate Similarity | 0.7778 | NPC470931 |
Intermediate Similarity | 0.7773 | NPC183407 |
Intermediate Similarity | 0.7772 | NPC72980 |
Intermediate Similarity | 0.7751 | NPC9894 |
Intermediate Similarity | 0.775 | NPC45850 |
Intermediate Similarity | 0.7744 | NPC212535 |
Intermediate Similarity | 0.7727 | NPC128751 |
Intermediate Similarity | 0.7721 | NPC162748 |
Intermediate Similarity | 0.7721 | NPC220851 |
Intermediate Similarity | 0.7714 | NPC264176 |
Intermediate Similarity | 0.77 | NPC473041 |
Intermediate Similarity | 0.7688 | NPC106833 |
Intermediate Similarity | 0.7688 | NPC469497 |
Intermediate Similarity | 0.7682 | NPC132329 |
Intermediate Similarity | 0.7677 | NPC46580 |
Intermediate Similarity | 0.7671 | NPC326363 |
Intermediate Similarity | 0.767 | NPC53144 |
Intermediate Similarity | 0.7656 | NPC471294 |
Intermediate Similarity | 0.7639 | NPC16352 |
Intermediate Similarity | 0.7638 | NPC246700 |
Intermediate Similarity | 0.7638 | NPC183805 |
Intermediate Similarity | 0.7628 | NPC472099 |
Intermediate Similarity | 0.7626 | NPC478077 |
Intermediate Similarity | 0.7621 | NPC469734 |
Intermediate Similarity | 0.7619 | NPC471304 |
Intermediate Similarity | 0.761 | NPC315491 |
Intermediate Similarity | 0.761 | NPC45459 |
Intermediate Similarity | 0.761 | NPC213308 |
Intermediate Similarity | 0.7608 | NPC39679 |
Intermediate Similarity | 0.759 | NPC232340 |
Intermediate Similarity | 0.7589 | NPC470784 |
Intermediate Similarity | 0.7589 | NPC131486 |
Intermediate Similarity | 0.7565 | NPC259545 |
Intermediate Similarity | 0.7551 | NPC15840 |
Intermediate Similarity | 0.7549 | NPC243834 |
Intermediate Similarity | 0.7549 | NPC70956 |
Intermediate Similarity | 0.7547 | NPC294620 |
Intermediate Similarity | 0.7546 | NPC150239 |
Intermediate Similarity | 0.7545 | NPC184680 |
Intermediate Similarity | 0.7535 | NPC96321 |
Intermediate Similarity | 0.7534 | NPC24370 |
Intermediate Similarity | 0.7534 | NPC325976 |
Intermediate Similarity | 0.7534 | NPC319232 |
Intermediate Similarity | 0.7532 | NPC189079 |
Intermediate Similarity | 0.7526 | NPC159319 |
Intermediate Similarity | 0.7524 | NPC329747 |
Intermediate Similarity | 0.7524 | NPC475910 |
Intermediate Similarity | 0.7523 | NPC322064 |
Intermediate Similarity | 0.7523 | NPC3207 |
Intermediate Similarity | 0.7512 | NPC50503 |
Intermediate Similarity | 0.7512 | NPC478074 |
Intermediate Similarity | 0.7511 | NPC470785 |
Intermediate Similarity | 0.75 | NPC134848 |
Intermediate Similarity | 0.75 | NPC242209 |
Intermediate Similarity | 0.7489 | NPC473449 |
Intermediate Similarity | 0.7489 | NPC21638 |
Intermediate Similarity | 0.7489 | NPC133609 |
Intermediate Similarity | 0.7488 | NPC476116 |
Intermediate Similarity | 0.7478 | NPC475816 |
Intermediate Similarity | 0.7476 | NPC193777 |
Intermediate Similarity | 0.7474 | NPC315214 |
Intermediate Similarity | 0.7474 | NPC47298 |
Intermediate Similarity | 0.7466 | NPC311906 |
Intermediate Similarity | 0.7466 | NPC194740 |
Intermediate Similarity | 0.7465 | NPC472098 |
Intermediate Similarity | 0.7463 | NPC474188 |
Intermediate Similarity | 0.7461 | NPC126481 |
Intermediate Similarity | 0.7455 | NPC214142 |
Intermediate Similarity | 0.7454 | NPC247803 |
Intermediate Similarity | 0.7453 | NPC85273 |
Intermediate Similarity | 0.7452 | NPC475085 |
Intermediate Similarity | 0.7452 | NPC291535 |
Intermediate Similarity | 0.7452 | NPC475112 |
Intermediate Similarity | 0.7452 | NPC211813 |
Intermediate Similarity | 0.7442 | NPC74969 |
Intermediate Similarity | 0.744 | NPC79129 |
Intermediate Similarity | 0.744 | NPC81654 |
Intermediate Similarity | 0.744 | NPC11017 |
Intermediate Similarity | 0.744 | NPC249150 |
Intermediate Similarity | 0.744 | NPC49196 |
Intermediate Similarity | 0.744 | NPC195461 |
Intermediate Similarity | 0.744 | NPC313985 |
Intermediate Similarity | 0.7438 | NPC99666 |
Intermediate Similarity | 0.7435 | NPC32028 |
Intermediate Similarity | 0.7434 | NPC474183 |
Intermediate Similarity | 0.7421 | NPC304307 |
Intermediate Similarity | 0.7421 | NPC34580 |
Intermediate Similarity | 0.7421 | NPC124920 |
Intermediate Similarity | 0.7421 | NPC470126 |
Intermediate Similarity | 0.7421 | NPC261251 |
Intermediate Similarity | 0.7421 | NPC118559 |
Intermediate Similarity | 0.7418 | NPC87413 |
Intermediate Similarity | 0.7415 | NPC472193 |
Intermediate Similarity | 0.7412 | NPC473540 |
Intermediate Similarity | 0.7412 | NPC478081 |
Intermediate Similarity | 0.7411 | NPC88363 |
Intermediate Similarity | 0.7411 | NPC473105 |
Intermediate Similarity | 0.7404 | NPC267423 |
Intermediate Similarity | 0.7402 | NPC106937 |
Intermediate Similarity | 0.7389 | NPC184225 |
Intermediate Similarity | 0.7387 | NPC100547 |
Intermediate Similarity | 0.7387 | NPC19679 |
Intermediate Similarity | 0.7387 | NPC253580 |
Intermediate Similarity | 0.7385 | NPC128115 |
Intermediate Similarity | 0.7383 | NPC48353 |
Intermediate Similarity | 0.7381 | NPC475070 |
Intermediate Similarity | 0.7379 | NPC156704 |
Intermediate Similarity | 0.7376 | NPC214980 |
Intermediate Similarity | 0.7371 | NPC234999 |
Intermediate Similarity | 0.7368 | NPC477066 |
Intermediate Similarity | 0.7368 | NPC162730 |
Intermediate Similarity | 0.7368 | NPC474116 |
Intermediate Similarity | 0.7366 | NPC475720 |
Intermediate Similarity | 0.7366 | NPC474192 |
Intermediate Similarity | 0.7363 | NPC171171 |
Intermediate Similarity | 0.7354 | NPC95240 |
Intermediate Similarity | 0.7354 | NPC223409 |
Intermediate Similarity | 0.7354 | NPC322135 |
Intermediate Similarity | 0.7352 | NPC60621 |
Intermediate Similarity | 0.735 | NPC258480 |
Intermediate Similarity | 0.735 | NPC244543 |
Intermediate Similarity | 0.7349 | NPC471080 |
Intermediate Similarity | 0.7349 | NPC469592 |
Intermediate Similarity | 0.7348 | NPC160898 |
Intermediate Similarity | 0.7347 | NPC279589 |
Intermediate Similarity | 0.7345 | NPC477549 |
Intermediate Similarity | 0.7345 | NPC473187 |
Intermediate Similarity | 0.7342 | NPC473185 |
Intermediate Similarity | 0.734 | NPC472112 |
Intermediate Similarity | 0.7333 | NPC323752 |
Intermediate Similarity | 0.733 | NPC245916 |
Intermediate Similarity | 0.7327 | NPC472323 |
Intermediate Similarity | 0.7324 | NPC469589 |
Intermediate Similarity | 0.7321 | NPC14288 |
Intermediate Similarity | 0.7317 | NPC45048 |
Intermediate Similarity | 0.7313 | NPC6786 |
Intermediate Similarity | 0.7313 | NPC28945 |
Intermediate Similarity | 0.7313 | NPC314002 |
Intermediate Similarity | 0.7311 | NPC183777 |
Intermediate Similarity | 0.7311 | NPC88008 |
Intermediate Similarity | 0.7309 | NPC471762 |
Intermediate Similarity | 0.7306 | NPC174760 |
Intermediate Similarity | 0.7302 | NPC475778 |
Intermediate Similarity | 0.73 | NPC220765 |
Intermediate Similarity | 0.729 | NPC309845 |
Intermediate Similarity | 0.729 | NPC11464 |
Intermediate Similarity | 0.7289 | NPC54803 |
Intermediate Similarity | 0.7289 | NPC321592 |
Intermediate Similarity | 0.7286 | NPC271792 |
Intermediate Similarity | 0.7286 | NPC295898 |
Intermediate Similarity | 0.7281 | NPC41679 |
Intermediate Similarity | 0.7277 | NPC66210 |
Intermediate Similarity | 0.7273 | NPC15573 |
Intermediate Similarity | 0.7273 | NPC217372 |
Intermediate Similarity | 0.7273 | NPC78609 |
Intermediate Similarity | 0.7273 | NPC81939 |
Intermediate Similarity | 0.7273 | NPC96890 |
Intermediate Similarity | 0.7273 | NPC183662 |
Intermediate Similarity | 0.7268 | NPC472113 |
Intermediate Similarity | 0.7264 | NPC204717 |
Intermediate Similarity | 0.7264 | NPC472111 |
Intermediate Similarity | 0.7264 | NPC475841 |
Intermediate Similarity | 0.7264 | NPC474145 |
Intermediate Similarity | 0.7261 | NPC478082 |
Intermediate Similarity | 0.7261 | NPC477067 |
Intermediate Similarity | 0.7259 | NPC303225 |
Intermediate Similarity | 0.7257 | NPC284888 |
Intermediate Similarity | 0.7257 | NPC323198 |
Intermediate Similarity | 0.7256 | NPC294375 |
Intermediate Similarity | 0.7255 | NPC329858 |
Intermediate Similarity | 0.7255 | NPC95783 |
Intermediate Similarity | 0.7248 | NPC469727 |
Intermediate Similarity | 0.7248 | NPC293151 |
Intermediate Similarity | 0.7246 | NPC478080 |
Intermediate Similarity | 0.7243 | NPC174672 |
Intermediate Similarity | 0.7241 | NPC475666 |
Intermediate Similarity | 0.7241 | NPC206186 |
Intermediate Similarity | 0.724 | NPC280272 |
TTD   | DIB013593 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 296.15 |
ALogP   | -2.2215 |
MLogP   | 3 |
XLogP   | 2.078 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 2 |
TPSA   | 68.25 |
RO5 Violation   | 0 |