Drug ID:   | NPD7577 |
Drug Name:   | AHR-16303B |
Molecular Formula:   | C31H35F2NO3 |
Canonical SMILES:   | CC(C(=O)c1ccc(cc1)OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O)C |
Standard InCHI:   | InChI=1S/C31H35F2NO3/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25/h4-15,22,26,36H,3,16-21H2,1-2H3 |
Standard InCHIKey:   | LHFTWCKXENCOHI-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 |
---|---|---|
Intermediate Similarity | 0.7718 | NPC305717 |
Intermediate Similarity | 0.7714 | NPC149571 |
Intermediate Similarity | 0.7684 | NPC469437 |
Intermediate Similarity | 0.7661 | NPC129578 |
Intermediate Similarity | 0.7595 | NPC138438 |
Intermediate Similarity | 0.7595 | NPC908 |
Intermediate Similarity | 0.7586 | NPC309692 |
Intermediate Similarity | 0.7546 | NPC478189 |
Intermediate Similarity | 0.7532 | NPC266425 |
Intermediate Similarity | 0.7517 | NPC469954 |
Intermediate Similarity | 0.7515 | NPC178484 |
Intermediate Similarity | 0.7486 | NPC327005 |
Intermediate Similarity | 0.7483 | NPC321133 |
Intermediate Similarity | 0.7453 | NPC202981 |
Intermediate Similarity | 0.7452 | NPC471316 |
Intermediate Similarity | 0.7439 | NPC132592 |
Intermediate Similarity | 0.7439 | NPC160821 |
Intermediate Similarity | 0.7438 | NPC129853 |
Intermediate Similarity | 0.7438 | NPC76445 |
Intermediate Similarity | 0.7438 | NPC284550 |
Intermediate Similarity | 0.7425 | NPC476443 |
Intermediate Similarity | 0.7425 | NPC133817 |
Intermediate Similarity | 0.7423 | NPC477955 |
Intermediate Similarity | 0.7423 | NPC470132 |
Intermediate Similarity | 0.7423 | NPC109183 |
Intermediate Similarity | 0.7423 | NPC470134 |
Intermediate Similarity | 0.7423 | NPC299011 |
Intermediate Similarity | 0.7423 | NPC473078 |
Intermediate Similarity | 0.7423 | NPC127059 |
Intermediate Similarity | 0.7423 | NPC470131 |
Intermediate Similarity | 0.7423 | NPC285630 |
Intermediate Similarity | 0.7423 | NPC470133 |
Intermediate Similarity | 0.7418 | NPC264938 |
Intermediate Similarity | 0.7412 | NPC121647 |
Intermediate Similarity | 0.7403 | NPC245395 |
Intermediate Similarity | 0.74 | NPC285394 |
Intermediate Similarity | 0.7394 | NPC473016 |
Intermediate Similarity | 0.7391 | NPC83019 |
Intermediate Similarity | 0.7386 | NPC2596 |
Intermediate Similarity | 0.7378 | NPC110303 |
Intermediate Similarity | 0.7378 | NPC469540 |
Intermediate Similarity | 0.7378 | NPC283234 |
Intermediate Similarity | 0.7378 | NPC23728 |
Intermediate Similarity | 0.7378 | NPC469539 |
Intermediate Similarity | 0.7375 | NPC261234 |
Intermediate Similarity | 0.7368 | NPC218323 |
Intermediate Similarity | 0.7362 | NPC209040 |
Intermediate Similarity | 0.7362 | NPC473015 |
Intermediate Similarity | 0.7362 | NPC131568 |
Intermediate Similarity | 0.7362 | NPC39045 |
Intermediate Similarity | 0.7362 | NPC236766 |
Intermediate Similarity | 0.7362 | NPC470136 |
Intermediate Similarity | 0.7362 | NPC471524 |
Intermediate Similarity | 0.7362 | NPC473013 |
Intermediate Similarity | 0.7362 | NPC473014 |
Intermediate Similarity | 0.7362 | NPC184649 |
Intermediate Similarity | 0.7362 | NPC303185 |
Intermediate Similarity | 0.7362 | NPC271288 |
Intermediate Similarity | 0.7362 | NPC131579 |
Intermediate Similarity | 0.7362 | NPC311144 |
Intermediate Similarity | 0.7362 | NPC471523 |
Intermediate Similarity | 0.7362 | NPC197252 |
Intermediate Similarity | 0.7362 | NPC470135 |
Intermediate Similarity | 0.7362 | NPC235217 |
Intermediate Similarity | 0.7362 | NPC471473 |
Intermediate Similarity | 0.7358 | NPC62735 |
Intermediate Similarity | 0.7353 | NPC15815 |
Intermediate Similarity | 0.7351 | NPC221798 |
Intermediate Similarity | 0.7349 | NPC471115 |
Intermediate Similarity | 0.7349 | NPC29777 |
Intermediate Similarity | 0.7346 | NPC147145 |
Intermediate Similarity | 0.7337 | NPC204580 |
Intermediate Similarity | 0.7333 | NPC35150 |
Intermediate Similarity | 0.7333 | NPC106328 |
Intermediate Similarity | 0.7333 | NPC39195 |
Intermediate Similarity | 0.7333 | NPC145467 |
Intermediate Similarity | 0.7329 | NPC6407 |
Intermediate Similarity | 0.7329 | NPC188243 |
Intermediate Similarity | 0.7329 | NPC110228 |
Intermediate Similarity | 0.7329 | NPC19290 |
Intermediate Similarity | 0.7321 | NPC121568 |
Intermediate Similarity | 0.7317 | NPC470647 |
Intermediate Similarity | 0.7317 | NPC475052 |
Intermediate Similarity | 0.7317 | NPC246948 |
Intermediate Similarity | 0.7317 | NPC111786 |
Intermediate Similarity | 0.7317 | NPC20488 |
Intermediate Similarity | 0.7317 | NPC88964 |
Intermediate Similarity | 0.7317 | NPC228779 |
Intermediate Similarity | 0.7317 | NPC176229 |
Intermediate Similarity | 0.7317 | NPC312973 |
Intermediate Similarity | 0.7317 | NPC195621 |
Intermediate Similarity | 0.7317 | NPC301276 |
Intermediate Similarity | 0.7317 | NPC214774 |
Intermediate Similarity | 0.7317 | NPC67805 |
Intermediate Similarity | 0.7317 | NPC142405 |
Intermediate Similarity | 0.7317 | NPC83357 |
Intermediate Similarity | 0.7317 | NPC267375 |
Intermediate Similarity | 0.7317 | NPC54577 |
Intermediate Similarity | 0.7312 | NPC118813 |
Intermediate Similarity | 0.7312 | NPC124269 |
Intermediate Similarity | 0.7312 | NPC280284 |
Intermediate Similarity | 0.7312 | NPC188947 |
Intermediate Similarity | 0.7312 | NPC99333 |
Intermediate Similarity | 0.731 | NPC226462 |
Intermediate Similarity | 0.731 | NPC98023 |
Intermediate Similarity | 0.731 | NPC195136 |
Intermediate Similarity | 0.7305 | NPC316960 |
Intermediate Similarity | 0.7305 | NPC48671 |
Intermediate Similarity | 0.7305 | NPC305965 |
Intermediate Similarity | 0.7305 | NPC204561 |
Intermediate Similarity | 0.7305 | NPC309512 |
Intermediate Similarity | 0.7305 | NPC317715 |
Intermediate Similarity | 0.7305 | NPC148945 |
Intermediate Similarity | 0.7305 | NPC78835 |
Intermediate Similarity | 0.7301 | NPC278249 |
Intermediate Similarity | 0.7301 | NPC113770 |
Intermediate Similarity | 0.7301 | NPC68104 |
Intermediate Similarity | 0.7301 | NPC166138 |
Intermediate Similarity | 0.7301 | NPC223812 |
Intermediate Similarity | 0.7301 | NPC38219 |
Intermediate Similarity | 0.7301 | NPC18585 |
Intermediate Similarity | 0.7301 | NPC85162 |
Intermediate Similarity | 0.7301 | NPC143896 |
Intermediate Similarity | 0.7301 | NPC185276 |
Intermediate Similarity | 0.7301 | NPC310130 |
Intermediate Similarity | 0.7301 | NPC91560 |
Intermediate Similarity | 0.7301 | NPC164980 |
Intermediate Similarity | 0.7301 | NPC75049 |
Intermediate Similarity | 0.7301 | NPC478086 |
Intermediate Similarity | 0.7301 | NPC257097 |
Intermediate Similarity | 0.7301 | NPC149026 |
Intermediate Similarity | 0.7301 | NPC150408 |
Intermediate Similarity | 0.7301 | NPC125894 |
Intermediate Similarity | 0.7301 | NPC107177 |
Intermediate Similarity | 0.7301 | NPC175504 |
Intermediate Similarity | 0.7301 | NPC169591 |
Intermediate Similarity | 0.7301 | NPC316816 |
Intermediate Similarity | 0.7301 | NPC39329 |
Intermediate Similarity | 0.7301 | NPC106985 |
Intermediate Similarity | 0.7301 | NPC77794 |
Intermediate Similarity | 0.7301 | NPC221432 |
Intermediate Similarity | 0.7301 | NPC214166 |
Intermediate Similarity | 0.7301 | NPC81697 |
Intermediate Similarity | 0.7296 | NPC240593 |
Intermediate Similarity | 0.7294 | NPC1796 |
Intermediate Similarity | 0.7294 | NPC257166 |
Intermediate Similarity | 0.7289 | NPC3642 |
Intermediate Similarity | 0.7284 | NPC3188 |
Intermediate Similarity | 0.7284 | NPC103362 |
Intermediate Similarity | 0.7278 | NPC37253 |
Intermediate Similarity | 0.7278 | NPC79375 |
Intermediate Similarity | 0.7273 | NPC296998 |
Intermediate Similarity | 0.7273 | NPC97716 |
Intermediate Similarity | 0.7273 | NPC77903 |
Intermediate Similarity | 0.7273 | NPC237635 |
Intermediate Similarity | 0.7273 | NPC79469 |
Intermediate Similarity | 0.7273 | NPC24673 |
Intermediate Similarity | 0.7273 | NPC17101 |
Intermediate Similarity | 0.7273 | NPC308200 |
Intermediate Similarity | 0.7273 | NPC473077 |
Intermediate Similarity | 0.7273 | NPC201731 |
Intermediate Similarity | 0.7273 | NPC104406 |
Intermediate Similarity | 0.7267 | NPC265871 |
Intermediate Similarity | 0.7267 | NPC20709 |
Intermediate Similarity | 0.7267 | NPC225153 |
Intermediate Similarity | 0.7267 | NPC140890 |
Intermediate Similarity | 0.7267 | NPC316480 |
Intermediate Similarity | 0.7267 | NPC274784 |
Intermediate Similarity | 0.7267 | NPC329203 |
Intermediate Similarity | 0.7267 | NPC150648 |
Intermediate Similarity | 0.7267 | NPC35345 |
Intermediate Similarity | 0.7267 | NPC310135 |
Intermediate Similarity | 0.7267 | NPC222342 |
Intermediate Similarity | 0.7256 | NPC257236 |
Intermediate Similarity | 0.7256 | NPC278175 |
Intermediate Similarity | 0.7251 | NPC51247 |
Intermediate Similarity | 0.7251 | NPC153631 |
Intermediate Similarity | 0.7251 | NPC105584 |
Intermediate Similarity | 0.725 | NPC275055 |
Intermediate Similarity | 0.725 | NPC188879 |
Intermediate Similarity | 0.725 | NPC84585 |
Intermediate Similarity | 0.725 | NPC476480 |
Intermediate Similarity | 0.725 | NPC290291 |
Intermediate Similarity | 0.7246 | NPC188403 |
Intermediate Similarity | 0.7239 | NPC107572 |
Intermediate Similarity | 0.7239 | NPC161506 |
Intermediate Similarity | 0.7239 | NPC37496 |
Intermediate Similarity | 0.7239 | NPC125855 |
Intermediate Similarity | 0.7239 | NPC64915 |
Intermediate Similarity | 0.7239 | NPC11561 |
Intermediate Similarity | 0.7239 | NPC166482 |
Intermediate Similarity | 0.7239 | NPC76338 |
Intermediate Similarity | 0.7239 | NPC265040 |
Intermediate Similarity | 0.7239 | NPC1089 |
Intermediate Similarity | 0.7239 | NPC194432 |
Intermediate Similarity | 0.7239 | NPC167624 |
Intermediate Similarity | 0.7239 | NPC324134 |
Intermediate Similarity | 0.7239 | NPC17760 |
Intermediate Similarity | 0.7239 | NPC32739 |
Intermediate Similarity | 0.7239 | NPC469978 |
TTD   | DIB009347 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 507.26 |
ALogP   | -0.5799 |
MLogP   | 4.21 |
XLogP   | 7.139 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 15 |
TPSA   | 49.77 |
RO5 Violation   | 1 |