Drug ID:   | NPD6159 |
Drug Name:   | Talnetant |
Molecular Formula:   | C25H22N2O2 |
Canonical SMILES:   | CC[C@@H](c1ccccc1)N=C(c1c(O)c(nc2c1cccc2)c1ccccc1)O |
Standard InCHI:   | InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1 |
Standard InCHIKey:   | BIAVGWDGIJKWRM-FQEVSTJZSA-N |
Max Developmental Stage:   | Phase 2 |
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 | 0.8788 | NPC44161 |
Intermediate Similarity | 0.8276 | NPC478032 |
Intermediate Similarity | 0.8187 | NPC314940 |
Intermediate Similarity | 0.8187 | NPC473764 |
Intermediate Similarity | 0.8095 | NPC477111 |
Intermediate Similarity | 0.8045 | NPC314573 |
Intermediate Similarity | 0.8035 | NPC252590 |
Intermediate Similarity | 0.7963 | NPC60553 |
Intermediate Similarity | 0.7914 | NPC470394 |
Intermediate Similarity | 0.7914 | NPC470404 |
Intermediate Similarity | 0.7914 | NPC470403 |
Intermediate Similarity | 0.7898 | NPC203754 |
Intermediate Similarity | 0.7898 | NPC150048 |
Intermediate Similarity | 0.7895 | NPC477113 |
Intermediate Similarity | 0.7889 | NPC42591 |
Intermediate Similarity | 0.7853 | NPC283152 |
Intermediate Similarity | 0.7824 | NPC26850 |
Intermediate Similarity | 0.7818 | NPC470395 |
Intermediate Similarity | 0.7797 | NPC288943 |
Intermediate Similarity | 0.7766 | NPC476167 |
Intermediate Similarity | 0.7765 | NPC477889 |
Intermediate Similarity | 0.7746 | NPC118511 |
Intermediate Similarity | 0.7727 | NPC158129 |
Intermediate Similarity | 0.7725 | NPC249040 |
Intermediate Similarity | 0.7725 | NPC257142 |
Intermediate Similarity | 0.7717 | NPC3715 |
Intermediate Similarity | 0.7713 | NPC192315 |
Intermediate Similarity | 0.7656 | NPC264166 |
Intermediate Similarity | 0.7656 | NPC274291 |
Intermediate Similarity | 0.7656 | NPC47059 |
Intermediate Similarity | 0.7656 | NPC470500 |
Intermediate Similarity | 0.7656 | NPC475070 |
Intermediate Similarity | 0.7656 | NPC329708 |
Intermediate Similarity | 0.7656 | NPC118832 |
Intermediate Similarity | 0.7656 | NPC165349 |
Intermediate Similarity | 0.7647 | NPC26872 |
Intermediate Similarity | 0.7644 | NPC159319 |
Intermediate Similarity | 0.7641 | NPC5145 |
Intermediate Similarity | 0.764 | NPC312872 |
Intermediate Similarity | 0.7634 | NPC114335 |
Intermediate Similarity | 0.7634 | NPC99666 |
Intermediate Similarity | 0.7634 | NPC141915 |
Intermediate Similarity | 0.7634 | NPC280964 |
Intermediate Similarity | 0.7634 | NPC324149 |
Intermediate Similarity | 0.7626 | NPC477110 |
Intermediate Similarity | 0.7622 | NPC280853 |
Intermediate Similarity | 0.7611 | NPC72980 |
Intermediate Similarity | 0.7611 | NPC88363 |
Intermediate Similarity | 0.7609 | NPC66083 |
Intermediate Similarity | 0.7604 | NPC475774 |
Intermediate Similarity | 0.7588 | NPC284348 |
Intermediate Similarity | 0.7586 | NPC47298 |
Intermediate Similarity | 0.7586 | NPC471177 |
Intermediate Similarity | 0.7586 | NPC59779 |
Intermediate Similarity | 0.7586 | NPC124542 |
Intermediate Similarity | 0.7586 | NPC177404 |
Intermediate Similarity | 0.7586 | NPC315214 |
Intermediate Similarity | 0.7584 | NPC474409 |
Intermediate Similarity | 0.7584 | NPC471294 |
Intermediate Similarity | 0.7576 | NPC285016 |
Intermediate Similarity | 0.7576 | NPC245657 |
Intermediate Similarity | 0.7566 | NPC474188 |
Intermediate Similarity | 0.7561 | NPC471596 |
Intermediate Similarity | 0.7558 | NPC141353 |
Intermediate Similarity | 0.7549 | NPC103687 |
Intermediate Similarity | 0.7549 | NPC132631 |
Intermediate Similarity | 0.7543 | NPC32028 |
Intermediate Similarity | 0.7541 | NPC190007 |
Intermediate Similarity | 0.7526 | NPC304183 |
Intermediate Similarity | 0.7514 | NPC232340 |
Intermediate Similarity | 0.7513 | NPC223427 |
Intermediate Similarity | 0.75 | NPC134586 |
Intermediate Similarity | 0.75 | NPC94943 |
Intermediate Similarity | 0.75 | NPC314002 |
Intermediate Similarity | 0.75 | NPC476116 |
Intermediate Similarity | 0.75 | NPC471178 |
Intermediate Similarity | 0.75 | NPC230403 |
Intermediate Similarity | 0.7486 | NPC79911 |
Intermediate Similarity | 0.7486 | NPC259545 |
Intermediate Similarity | 0.7485 | NPC153769 |
Intermediate Similarity | 0.7475 | NPC132642 |
Intermediate Similarity | 0.7474 | NPC137929 |
Intermediate Similarity | 0.7474 | NPC164374 |
Intermediate Similarity | 0.7473 | NPC128751 |
Intermediate Similarity | 0.7473 | NPC246700 |
Intermediate Similarity | 0.7473 | NPC230805 |
Intermediate Similarity | 0.7472 | NPC126481 |
Intermediate Similarity | 0.7471 | NPC288445 |
Intermediate Similarity | 0.7461 | NPC470678 |
Intermediate Similarity | 0.7459 | NPC211997 |
Intermediate Similarity | 0.7459 | NPC171171 |
Intermediate Similarity | 0.7446 | NPC320394 |
Intermediate Similarity | 0.7446 | NPC62069 |
Intermediate Similarity | 0.7446 | NPC204717 |
Intermediate Similarity | 0.7443 | NPC473057 |
Intermediate Similarity | 0.744 | NPC471598 |
Intermediate Similarity | 0.7436 | NPC475841 |
Intermediate Similarity | 0.7436 | NPC474145 |
Intermediate Similarity | 0.7436 | NPC472111 |
Intermediate Similarity | 0.7433 | NPC469497 |
Intermediate Similarity | 0.7433 | NPC144381 |
Intermediate Similarity | 0.7433 | NPC106833 |
Intermediate Similarity | 0.7432 | NPC477891 |
Intermediate Similarity | 0.7432 | NPC144114 |
Intermediate Similarity | 0.7429 | NPC120798 |
Intermediate Similarity | 0.7423 | NPC476098 |
Intermediate Similarity | 0.7414 | NPC132680 |
Intermediate Similarity | 0.7414 | NPC269919 |
Intermediate Similarity | 0.7411 | NPC469589 |
Intermediate Similarity | 0.7407 | NPC329541 |
Intermediate Similarity | 0.7391 | NPC220765 |
Intermediate Similarity | 0.7391 | NPC212535 |
Intermediate Similarity | 0.7391 | NPC133306 |
Intermediate Similarity | 0.7389 | NPC208060 |
Intermediate Similarity | 0.7389 | NPC34508 |
Intermediate Similarity | 0.7387 | NPC94157 |
Intermediate Similarity | 0.7382 | NPC77555 |
Intermediate Similarity | 0.7382 | NPC267928 |
Intermediate Similarity | 0.7371 | NPC84508 |
Intermediate Similarity | 0.7353 | NPC161292 |
Intermediate Similarity | 0.7349 | NPC471594 |
Intermediate Similarity | 0.7348 | NPC303225 |
Intermediate Similarity | 0.7345 | NPC97367 |
Intermediate Similarity | 0.7343 | NPC473185 |
Intermediate Similarity | 0.734 | NPC473179 |
Intermediate Similarity | 0.7337 | NPC314394 |
Intermediate Similarity | 0.7327 | NPC304926 |
Intermediate Similarity | 0.7327 | NPC476041 |
Intermediate Similarity | 0.7326 | NPC46580 |
Intermediate Similarity | 0.7322 | NPC133261 |
Intermediate Similarity | 0.7322 | NPC472168 |
Intermediate Similarity | 0.731 | NPC53344 |
Intermediate Similarity | 0.7306 | NPC128823 |
Intermediate Similarity | 0.7299 | NPC63562 |
Intermediate Similarity | 0.7292 | NPC153042 |
Intermediate Similarity | 0.7282 | NPC66815 |
Intermediate Similarity | 0.7282 | NPC211813 |
Intermediate Similarity | 0.7278 | NPC477888 |
Intermediate Similarity | 0.7277 | NPC276517 |
Intermediate Similarity | 0.7273 | NPC470931 |
Intermediate Similarity | 0.7273 | NPC204385 |
Intermediate Similarity | 0.7268 | NPC293472 |
Intermediate Similarity | 0.7268 | NPC326575 |
Intermediate Similarity | 0.7267 | NPC37548 |
Intermediate Similarity | 0.7264 | NPC471080 |
Intermediate Similarity | 0.7264 | NPC469592 |
Intermediate Similarity | 0.7263 | NPC108469 |
Intermediate Similarity | 0.7257 | NPC285469 |
Intermediate Similarity | 0.7254 | NPC306376 |
Intermediate Similarity | 0.7247 | NPC263439 |
Intermediate Similarity | 0.7243 | NPC206201 |
Intermediate Similarity | 0.7243 | NPC477861 |
Intermediate Similarity | 0.724 | NPC472193 |
Intermediate Similarity | 0.7238 | NPC476686 |
Intermediate Similarity | 0.7238 | NPC105758 |
Intermediate Similarity | 0.7238 | NPC476451 |
Intermediate Similarity | 0.7238 | NPC476688 |
Intermediate Similarity | 0.7232 | NPC322976 |
Intermediate Similarity | 0.7232 | NPC63338 |
Intermediate Similarity | 0.7232 | NPC322644 |
Intermediate Similarity | 0.7232 | NPC25899 |
Intermediate Similarity | 0.7232 | NPC324203 |
Intermediate Similarity | 0.7228 | NPC472443 |
Intermediate Similarity | 0.7228 | NPC270009 |
Intermediate Similarity | 0.7225 | NPC279401 |
Intermediate Similarity | 0.7225 | NPC79293 |
Intermediate Similarity | 0.7222 | NPC278874 |
Intermediate Similarity | 0.7219 | NPC476319 |
Intermediate Similarity | 0.7216 | NPC116573 |
Intermediate Similarity | 0.7213 | NPC24594 |
Intermediate Similarity | 0.7213 | NPC56618 |
Intermediate Similarity | 0.7213 | NPC472122 |
Intermediate Similarity | 0.7204 | NPC477516 |
Intermediate Similarity | 0.7204 | NPC48938 |
Intermediate Similarity | 0.7202 | NPC243834 |
Intermediate Similarity | 0.7202 | NPC70956 |
Intermediate Similarity | 0.72 | NPC470507 |
Intermediate Similarity | 0.72 | NPC199667 |
Intermediate Similarity | 0.7196 | NPC242928 |
Intermediate Similarity | 0.7196 | NPC183805 |
Intermediate Similarity | 0.7196 | NPC110741 |
Intermediate Similarity | 0.7192 | NPC470799 |
Intermediate Similarity | 0.7192 | NPC8022 |
Intermediate Similarity | 0.7192 | NPC183407 |
Intermediate Similarity | 0.7192 | NPC469928 |
Intermediate Similarity | 0.7191 | NPC224632 |
Intermediate Similarity | 0.7186 | NPC18348 |
Intermediate Similarity | 0.7181 | NPC194040 |
Intermediate Similarity | 0.7179 | NPC19872 |
Intermediate Similarity | 0.7178 | NPC250448 |
Intermediate Similarity | 0.7174 | NPC184964 |
Intermediate Similarity | 0.7171 | NPC193267 |
Intermediate Similarity | 0.7171 | NPC213530 |
Intermediate Similarity | 0.7168 | NPC187951 |
Intermediate Similarity | 0.7166 | NPC472294 |
Intermediate Similarity | 0.7165 | NPC212213 |
Intermediate Similarity | 0.716 | NPC278451 |
Intermediate Similarity | 0.7158 | NPC95898 |
Intermediate Similarity | 0.7157 | NPC53144 |
Intermediate Similarity | 0.7157 | NPC469440 |
Molecular Weight   | 382.17 |
ALogP   | -0.9411 |
MLogP   | 3.77 |
XLogP   | 8.713 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 65.71 |
RO5 Violation   | 1 |