Drug ID:   | NPD4511 |
Drug Name:   | Intoplicine |
Molecular Formula:   | C21H24N4O |
Canonical SMILES:   | CN(CCCN=c1[nH]cc(c2c1c1c([nH]2)ccc2c1ccc(c2)O)C)C |
Standard InCHI:   | InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23) |
Standard InCHIKey:   | QROONAIPJKQFMC-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 1 |
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 |
---|---|---|
High Similarity | 0.8548 | NPC246700 |
Intermediate Similarity | 0.8429 | NPC153042 |
Intermediate Similarity | 0.8351 | NPC128751 |
Intermediate Similarity | 0.8316 | NPC99666 |
Intermediate Similarity | 0.8315 | NPC88363 |
Intermediate Similarity | 0.8307 | NPC106833 |
Intermediate Similarity | 0.8307 | NPC469497 |
Intermediate Similarity | 0.8289 | NPC94943 |
Intermediate Similarity | 0.8235 | NPC190007 |
Intermediate Similarity | 0.8216 | NPC72980 |
Intermediate Similarity | 0.8182 | NPC212535 |
Intermediate Similarity | 0.8148 | NPC171171 |
Intermediate Similarity | 0.806 | NPC476116 |
Intermediate Similarity | 0.805 | NPC193777 |
Intermediate Similarity | 0.8042 | NPC204717 |
Intermediate Similarity | 0.8031 | NPC324149 |
Intermediate Similarity | 0.803 | NPC48353 |
Intermediate Similarity | 0.8 | NPC314002 |
Intermediate Similarity | 0.7989 | NPC220765 |
Intermediate Similarity | 0.7959 | NPC77555 |
Intermediate Similarity | 0.795 | NPC475070 |
Intermediate Similarity | 0.7908 | NPC242209 |
Intermediate Similarity | 0.7868 | NPC70956 |
Intermediate Similarity | 0.7868 | NPC243834 |
Intermediate Similarity | 0.7854 | NPC294620 |
Intermediate Similarity | 0.785 | NPC475085 |
Intermediate Similarity | 0.785 | NPC475112 |
Intermediate Similarity | 0.785 | NPC291535 |
Intermediate Similarity | 0.7826 | NPC183407 |
Intermediate Similarity | 0.7824 | NPC46580 |
Intermediate Similarity | 0.7807 | NPC34508 |
Intermediate Similarity | 0.7805 | NPC208284 |
Intermediate Similarity | 0.7778 | NPC184964 |
Intermediate Similarity | 0.775 | NPC249040 |
Intermediate Similarity | 0.772 | NPC476319 |
Intermediate Similarity | 0.7718 | NPC9894 |
Intermediate Similarity | 0.7713 | NPC474409 |
Intermediate Similarity | 0.7707 | NPC201697 |
Intermediate Similarity | 0.7707 | NPC473181 |
Intermediate Similarity | 0.7703 | NPC293151 |
Intermediate Similarity | 0.7701 | NPC194411 |
Intermediate Similarity | 0.7701 | NPC280548 |
Intermediate Similarity | 0.767 | NPC199667 |
Intermediate Similarity | 0.7667 | NPC477609 |
Intermediate Similarity | 0.7662 | NPC329747 |
Intermediate Similarity | 0.7653 | NPC130570 |
Intermediate Similarity | 0.7644 | NPC266931 |
Intermediate Similarity | 0.7644 | NPC215795 |
Intermediate Similarity | 0.7644 | NPC270009 |
Intermediate Similarity | 0.7644 | NPC176199 |
Intermediate Similarity | 0.7638 | NPC70259 |
Intermediate Similarity | 0.7635 | NPC223427 |
Intermediate Similarity | 0.7628 | NPC470126 |
Intermediate Similarity | 0.7619 | NPC471294 |
Intermediate Similarity | 0.7619 | NPC259545 |
Intermediate Similarity | 0.7617 | NPC176127 |
Intermediate Similarity | 0.7617 | NPC19679 |
Intermediate Similarity | 0.7612 | NPC32200 |
Intermediate Similarity | 0.7606 | NPC280272 |
Intermediate Similarity | 0.76 | NPC156704 |
Intermediate Similarity | 0.7598 | NPC470500 |
Intermediate Similarity | 0.7596 | NPC184476 |
Intermediate Similarity | 0.7596 | NPC141353 |
Intermediate Similarity | 0.7593 | NPC252251 |
Intermediate Similarity | 0.7592 | NPC96890 |
Intermediate Similarity | 0.7588 | NPC276517 |
Intermediate Similarity | 0.7588 | NPC43787 |
Intermediate Similarity | 0.7588 | NPC205934 |
Intermediate Similarity | 0.7579 | NPC37423 |
Intermediate Similarity | 0.7579 | NPC275305 |
Intermediate Similarity | 0.7577 | NPC84478 |
Intermediate Similarity | 0.7574 | NPC329793 |
Intermediate Similarity | 0.7573 | NPC475910 |
Intermediate Similarity | 0.7573 | NPC477111 |
Intermediate Similarity | 0.7571 | NPC469928 |
Intermediate Similarity | 0.7571 | NPC330009 |
Intermediate Similarity | 0.7565 | NPC192270 |
Intermediate Similarity | 0.7563 | NPC95783 |
Intermediate Similarity | 0.7562 | NPC306376 |
Intermediate Similarity | 0.7562 | NPC72211 |
Intermediate Similarity | 0.7561 | NPC477113 |
Intermediate Similarity | 0.7561 | NPC476106 |
Intermediate Similarity | 0.756 | NPC477610 |
Intermediate Similarity | 0.756 | NPC478074 |
Intermediate Similarity | 0.7559 | NPC473317 |
Intermediate Similarity | 0.7558 | NPC209174 |
Intermediate Similarity | 0.7552 | NPC232340 |
Intermediate Similarity | 0.7549 | NPC162484 |
Intermediate Similarity | 0.7546 | NPC473185 |
Intermediate Similarity | 0.7541 | NPC38736 |
Intermediate Similarity | 0.7538 | NPC307963 |
Intermediate Similarity | 0.7536 | NPC476041 |
Intermediate Similarity | 0.7536 | NPC304926 |
Intermediate Similarity | 0.7527 | NPC16667 |
Intermediate Similarity | 0.7525 | NPC476167 |
Intermediate Similarity | 0.7525 | NPC92111 |
Intermediate Similarity | 0.7525 | NPC128823 |
Intermediate Similarity | 0.7523 | NPC477531 |
Intermediate Similarity | 0.7523 | NPC220851 |
Intermediate Similarity | 0.7513 | NPC242928 |
Intermediate Similarity | 0.7513 | NPC32771 |
Intermediate Similarity | 0.7512 | NPC477608 |
Intermediate Similarity | 0.7512 | NPC285558 |
Intermediate Similarity | 0.7512 | NPC132642 |
Intermediate Similarity | 0.75 | NPC5145 |
Intermediate Similarity | 0.75 | NPC68354 |
Intermediate Similarity | 0.75 | NPC131017 |
Intermediate Similarity | 0.75 | NPC195314 |
Intermediate Similarity | 0.7488 | NPC51388 |
Intermediate Similarity | 0.7487 | NPC159319 |
Intermediate Similarity | 0.7487 | NPC472587 |
Intermediate Similarity | 0.7475 | NPC192315 |
Intermediate Similarity | 0.7475 | NPC76748 |
Intermediate Similarity | 0.7473 | NPC131718 |
Intermediate Similarity | 0.7465 | NPC473179 |
Intermediate Similarity | 0.746 | NPC63751 |
Intermediate Similarity | 0.7454 | NPC125597 |
Intermediate Similarity | 0.7452 | NPC209769 |
Intermediate Similarity | 0.7452 | NPC61038 |
Intermediate Similarity | 0.7451 | NPC267423 |
Intermediate Similarity | 0.7448 | NPC288785 |
Intermediate Similarity | 0.7442 | NPC162748 |
Intermediate Similarity | 0.7435 | NPC313791 |
Intermediate Similarity | 0.7431 | NPC253580 |
Intermediate Similarity | 0.7429 | NPC94157 |
Intermediate Similarity | 0.7429 | NPC473180 |
Intermediate Similarity | 0.7424 | NPC296527 |
Intermediate Similarity | 0.7418 | NPC124005 |
Intermediate Similarity | 0.7416 | NPC11464 |
Intermediate Similarity | 0.7413 | NPC326634 |
Intermediate Similarity | 0.7409 | NPC151939 |
Intermediate Similarity | 0.7402 | NPC315491 |
Intermediate Similarity | 0.7402 | NPC45459 |
Intermediate Similarity | 0.7394 | NPC32028 |
Intermediate Similarity | 0.7391 | NPC175602 |
Intermediate Similarity | 0.7385 | NPC6215 |
Intermediate Similarity | 0.7381 | NPC23294 |
Intermediate Similarity | 0.7379 | NPC476098 |
Intermediate Similarity | 0.7376 | NPC251090 |
Intermediate Similarity | 0.7376 | NPC205403 |
Intermediate Similarity | 0.7376 | NPC473182 |
Intermediate Similarity | 0.7368 | NPC154293 |
Intermediate Similarity | 0.7352 | NPC477607 |
Intermediate Similarity | 0.7346 | NPC128084 |
Intermediate Similarity | 0.734 | NPC315214 |
Intermediate Similarity | 0.734 | NPC47298 |
Intermediate Similarity | 0.7339 | NPC2497 |
Intermediate Similarity | 0.7339 | NPC132631 |
Intermediate Similarity | 0.7339 | NPC103687 |
Intermediate Similarity | 0.7337 | NPC46413 |
Intermediate Similarity | 0.7333 | NPC303951 |
Intermediate Similarity | 0.7333 | NPC471304 |
Intermediate Similarity | 0.7333 | NPC300688 |
Intermediate Similarity | 0.733 | NPC135887 |
Intermediate Similarity | 0.733 | NPC199277 |
Intermediate Similarity | 0.7327 | NPC167908 |
Intermediate Similarity | 0.7326 | NPC318065 |
Intermediate Similarity | 0.7326 | NPC206819 |
Intermediate Similarity | 0.7326 | NPC67056 |
Intermediate Similarity | 0.7322 | NPC187951 |
Intermediate Similarity | 0.7322 | NPC37548 |
Intermediate Similarity | 0.7321 | NPC18348 |
Intermediate Similarity | 0.7321 | NPC39679 |
Intermediate Similarity | 0.7321 | NPC476465 |
Intermediate Similarity | 0.732 | NPC59269 |
Intermediate Similarity | 0.732 | NPC293472 |
Intermediate Similarity | 0.7317 | NPC213308 |
Intermediate Similarity | 0.7316 | NPC49954 |
Intermediate Similarity | 0.7316 | NPC474561 |
Intermediate Similarity | 0.7315 | NPC477532 |
Intermediate Similarity | 0.7312 | NPC285469 |
Intermediate Similarity | 0.7311 | NPC207866 |
Intermediate Similarity | 0.7306 | NPC329688 |
Intermediate Similarity | 0.7306 | NPC189812 |
Intermediate Similarity | 0.7302 | NPC476118 |
Intermediate Similarity | 0.7302 | NPC194640 |
Intermediate Similarity | 0.7302 | NPC102423 |
Intermediate Similarity | 0.7297 | NPC469786 |
Intermediate Similarity | 0.7297 | NPC73952 |
Intermediate Similarity | 0.7297 | NPC469765 |
Intermediate Similarity | 0.7297 | NPC25008 |
Intermediate Similarity | 0.7297 | NPC469763 |
Intermediate Similarity | 0.7297 | NPC469760 |
Intermediate Similarity | 0.7297 | NPC259644 |
Intermediate Similarity | 0.7291 | NPC472193 |
Intermediate Similarity | 0.7287 | NPC473320 |
Intermediate Similarity | 0.7285 | NPC474701 |
Intermediate Similarity | 0.7282 | NPC476044 |
Intermediate Similarity | 0.7282 | NPC472443 |
Intermediate Similarity | 0.7277 | NPC470549 |
Intermediate Similarity | 0.7277 | NPC329541 |
Intermediate Similarity | 0.7277 | NPC473183 |
Intermediate Similarity | 0.7277 | NPC201700 |
Intermediate Similarity | 0.7277 | NPC106937 |
Intermediate Similarity | 0.7273 | NPC283117 |
Intermediate Similarity | 0.7273 | NPC15102 |
Intermediate Similarity | 0.7268 | NPC476175 |
Intermediate Similarity | 0.7265 | NPC473184 |
Intermediate Similarity | 0.7264 | NPC471603 |
Intermediate Similarity | 0.7264 | NPC316981 |
TTD   | DIB009869 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 348.20 |
ALogP   | -1.2353 |
MLogP   | 3.22 |
XLogP   | 2.717 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 8 |
TPSA   | 63.65 |
RO5 Violation   | 0 |