Drug ID:   | NPD4040 |
Drug Name:   | ADL-7445 |
Molecular Formula:   | C20H24N2O3 |
Canonical SMILES:   | O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)N |
Standard InCHI:   | InChI=1S/C20H24N2O3/c21-20-6-5-14(24)18-19(20)7-8-22(10-11-1-2-11)15(20)9-12-3-4-13(23)17(25-18)16(12)19/h3-4,11,15,18,23H,1-2,5-10,21H2/t15-,18+,19+,20-/m1/s1 |
Standard InCHIKey:   | UGMHMJLRYWSMNU-XFWGSAIBSA-N |
Max Developmental Stage:   | Phase 1 |
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 | 0.8798 | NPC115906 |
High Similarity | 0.8698 | NPC201055 |
High Similarity | 0.8698 | NPC64576 |
High Similarity | 0.8698 | NPC254045 |
High Similarity | 0.8698 | NPC151470 |
High Similarity | 0.8556 | NPC214629 |
Intermediate Similarity | 0.849 | NPC66909 |
Intermediate Similarity | 0.8462 | NPC97086 |
Intermediate Similarity | 0.8426 | NPC126211 |
Intermediate Similarity | 0.8396 | NPC298339 |
Intermediate Similarity | 0.8367 | NPC67346 |
Intermediate Similarity | 0.8367 | NPC243483 |
Intermediate Similarity | 0.8367 | NPC232533 |
Intermediate Similarity | 0.8291 | NPC157958 |
Intermediate Similarity | 0.8274 | NPC140577 |
Intermediate Similarity | 0.8274 | NPC43069 |
Intermediate Similarity | 0.8187 | NPC196231 |
Intermediate Similarity | 0.8061 | NPC174783 |
Intermediate Similarity | 0.8054 | NPC124657 |
Intermediate Similarity | 0.8033 | NPC475780 |
Intermediate Similarity | 0.801 | NPC305847 |
Intermediate Similarity | 0.7989 | NPC329969 |
Intermediate Similarity | 0.7969 | NPC302449 |
Intermediate Similarity | 0.7929 | NPC279665 |
Intermediate Similarity | 0.791 | NPC244191 |
Intermediate Similarity | 0.7889 | NPC293624 |
Intermediate Similarity | 0.7861 | NPC311781 |
Intermediate Similarity | 0.7723 | NPC474427 |
Intermediate Similarity | 0.7713 | NPC3375 |
Intermediate Similarity | 0.7713 | NPC255607 |
Intermediate Similarity | 0.7676 | NPC323443 |
Intermediate Similarity | 0.7676 | NPC180756 |
Intermediate Similarity | 0.7662 | NPC474432 |
Intermediate Similarity | 0.7662 | NPC475713 |
Intermediate Similarity | 0.759 | NPC99179 |
Intermediate Similarity | 0.7576 | NPC162694 |
Intermediate Similarity | 0.7553 | NPC226428 |
Intermediate Similarity | 0.7487 | NPC81247 |
Intermediate Similarity | 0.7487 | NPC35627 |
Intermediate Similarity | 0.7487 | NPC476573 |
Intermediate Similarity | 0.7474 | NPC192135 |
Intermediate Similarity | 0.7474 | NPC324144 |
Intermediate Similarity | 0.7474 | NPC66341 |
Intermediate Similarity | 0.7474 | NPC477020 |
Intermediate Similarity | 0.7461 | NPC69712 |
Intermediate Similarity | 0.7461 | NPC26240 |
Intermediate Similarity | 0.7461 | NPC477562 |
Intermediate Similarity | 0.746 | NPC166014 |
Intermediate Similarity | 0.746 | NPC27410 |
Intermediate Similarity | 0.7448 | NPC117188 |
Intermediate Similarity | 0.7448 | NPC205421 |
Intermediate Similarity | 0.7448 | NPC474931 |
Intermediate Similarity | 0.7448 | NPC12053 |
Intermediate Similarity | 0.7448 | NPC81218 |
Intermediate Similarity | 0.7448 | NPC158376 |
Intermediate Similarity | 0.7448 | NPC306555 |
Intermediate Similarity | 0.7448 | NPC145832 |
Intermediate Similarity | 0.7435 | NPC78222 |
Intermediate Similarity | 0.7435 | NPC212794 |
Intermediate Similarity | 0.7435 | NPC13504 |
Intermediate Similarity | 0.7435 | NPC306843 |
Intermediate Similarity | 0.7435 | NPC96603 |
Intermediate Similarity | 0.7435 | NPC196447 |
Intermediate Similarity | 0.7435 | NPC253043 |
Intermediate Similarity | 0.7435 | NPC136508 |
Intermediate Similarity | 0.7435 | NPC477563 |
Intermediate Similarity | 0.7424 | NPC275132 |
Intermediate Similarity | 0.7391 | NPC475747 |
Intermediate Similarity | 0.7387 | NPC135772 |
Intermediate Similarity | 0.7382 | NPC1229 |
Intermediate Similarity | 0.7374 | NPC476574 |
Intermediate Similarity | 0.7374 | NPC312918 |
Intermediate Similarity | 0.7374 | NPC477561 |
Intermediate Similarity | 0.7374 | NPC155442 |
Intermediate Similarity | 0.7368 | NPC249274 |
Intermediate Similarity | 0.7368 | NPC205167 |
Intermediate Similarity | 0.7366 | NPC17677 |
Intermediate Similarity | 0.736 | NPC114364 |
Intermediate Similarity | 0.736 | NPC294790 |
Intermediate Similarity | 0.736 | NPC320223 |
Intermediate Similarity | 0.736 | NPC148693 |
Intermediate Similarity | 0.736 | NPC118633 |
Intermediate Similarity | 0.7347 | NPC128560 |
Intermediate Similarity | 0.7347 | NPC477558 |
Intermediate Similarity | 0.7347 | NPC199465 |
Intermediate Similarity | 0.7347 | NPC229166 |
Intermediate Similarity | 0.7343 | NPC471489 |
Intermediate Similarity | 0.7333 | NPC11708 |
Intermediate Similarity | 0.7323 | NPC474507 |
Intermediate Similarity | 0.731 | NPC173416 |
Intermediate Similarity | 0.731 | NPC148709 |
Intermediate Similarity | 0.731 | NPC476577 |
Intermediate Similarity | 0.7302 | NPC147091 |
Intermediate Similarity | 0.7286 | NPC476500 |
Intermediate Similarity | 0.7285 | NPC470480 |
Intermediate Similarity | 0.7282 | NPC152212 |
Intermediate Similarity | 0.7282 | NPC118274 |
Intermediate Similarity | 0.7282 | NPC168753 |
Intermediate Similarity | 0.7268 | NPC298979 |
Intermediate Similarity | 0.7268 | NPC33256 |
Intermediate Similarity | 0.725 | NPC476575 |
Intermediate Similarity | 0.725 | NPC116284 |
Intermediate Similarity | 0.7245 | NPC239775 |
Intermediate Similarity | 0.7236 | NPC149285 |
Intermediate Similarity | 0.7236 | NPC32154 |
Intermediate Similarity | 0.7236 | NPC126284 |
Intermediate Similarity | 0.7228 | NPC230098 |
Intermediate Similarity | 0.7222 | NPC35680 |
Intermediate Similarity | 0.7206 | NPC475754 |
Intermediate Similarity | 0.7205 | NPC477395 |
Intermediate Similarity | 0.7196 | NPC477564 |
Intermediate Similarity | 0.7196 | NPC2295 |
Intermediate Similarity | 0.7192 | NPC476576 |
Intermediate Similarity | 0.7192 | NPC186546 |
Intermediate Similarity | 0.7188 | NPC18402 |
Intermediate Similarity | 0.7183 | NPC46990 |
Intermediate Similarity | 0.7181 | NPC85747 |
Intermediate Similarity | 0.7181 | NPC8337 |
Intermediate Similarity | 0.7171 | NPC478093 |
Intermediate Similarity | 0.7166 | NPC103379 |
Intermediate Similarity | 0.7166 | NPC477565 |
Intermediate Similarity | 0.7164 | NPC248642 |
Intermediate Similarity | 0.7158 | NPC276588 |
Intermediate Similarity | 0.7158 | NPC54379 |
Intermediate Similarity | 0.7158 | NPC172765 |
Intermediate Similarity | 0.7158 | NPC278799 |
Intermediate Similarity | 0.7158 | NPC2413 |
Intermediate Similarity | 0.7158 | NPC184026 |
Intermediate Similarity | 0.7158 | NPC39701 |
Intermediate Similarity | 0.7158 | NPC469817 |
Intermediate Similarity | 0.7158 | NPC189266 |
Intermediate Similarity | 0.7158 | NPC110416 |
Intermediate Similarity | 0.7158 | NPC207757 |
Intermediate Similarity | 0.7158 | NPC127674 |
Intermediate Similarity | 0.7158 | NPC295691 |
Intermediate Similarity | 0.7158 | NPC193949 |
Intermediate Similarity | 0.7158 | NPC5238 |
Intermediate Similarity | 0.7158 | NPC249797 |
Intermediate Similarity | 0.7158 | NPC204828 |
Intermediate Similarity | 0.7157 | NPC274661 |
Intermediate Similarity | 0.7157 | NPC11296 |
Intermediate Similarity | 0.7157 | NPC82457 |
Intermediate Similarity | 0.7157 | NPC175890 |
Intermediate Similarity | 0.7157 | NPC48490 |
Intermediate Similarity | 0.715 | NPC474745 |
Intermediate Similarity | 0.715 | NPC60186 |
Intermediate Similarity | 0.7143 | NPC83198 |
Intermediate Similarity | 0.7143 | NPC133011 |
Intermediate Similarity | 0.7143 | NPC470324 |
Intermediate Similarity | 0.7143 | NPC82285 |
Intermediate Similarity | 0.7143 | NPC204908 |
Intermediate Similarity | 0.7136 | NPC478091 |
Intermediate Similarity | 0.7136 | NPC478092 |
Intermediate Similarity | 0.7136 | NPC30182 |
Intermediate Similarity | 0.7136 | NPC473589 |
Intermediate Similarity | 0.7136 | NPC241704 |
Intermediate Similarity | 0.7129 | NPC156576 |
Intermediate Similarity | 0.7123 | NPC80472 |
Intermediate Similarity | 0.7122 | NPC191132 |
Intermediate Similarity | 0.7122 | NPC60295 |
Intermediate Similarity | 0.712 | NPC126519 |
Intermediate Similarity | 0.712 | NPC203784 |
Intermediate Similarity | 0.712 | NPC170503 |
Intermediate Similarity | 0.7107 | NPC311991 |
Intermediate Similarity | 0.7107 | NPC476751 |
Intermediate Similarity | 0.71 | NPC15919 |
Intermediate Similarity | 0.71 | NPC474325 |
Intermediate Similarity | 0.7092 | NPC210140 |
Intermediate Similarity | 0.7092 | NPC284842 |
Intermediate Similarity | 0.709 | NPC76213 |
Intermediate Similarity | 0.709 | NPC81733 |
Intermediate Similarity | 0.709 | NPC277669 |
Intermediate Similarity | 0.709 | NPC326316 |
Intermediate Similarity | 0.7087 | NPC94499 |
Intermediate Similarity | 0.7083 | NPC476572 |
Intermediate Similarity | 0.7081 | NPC267414 |
Intermediate Similarity | 0.7081 | NPC207239 |
Intermediate Similarity | 0.7079 | NPC311973 |
Intermediate Similarity | 0.7079 | NPC8836 |
Intermediate Similarity | 0.7079 | NPC223690 |
Intermediate Similarity | 0.7079 | NPC239824 |
Intermediate Similarity | 0.7079 | NPC229373 |
Intermediate Similarity | 0.7079 | NPC217748 |
Intermediate Similarity | 0.7079 | NPC279228 |
Intermediate Similarity | 0.7079 | NPC54654 |
Intermediate Similarity | 0.7079 | NPC258657 |
Intermediate Similarity | 0.7079 | NPC271013 |
Intermediate Similarity | 0.7079 | NPC285931 |
Intermediate Similarity | 0.7079 | NPC104196 |
Intermediate Similarity | 0.7079 | NPC185639 |
Intermediate Similarity | 0.7079 | NPC290582 |
Intermediate Similarity | 0.7079 | NPC49075 |
Intermediate Similarity | 0.7079 | NPC90998 |
Intermediate Similarity | 0.7079 | NPC328155 |
Intermediate Similarity | 0.7079 | NPC181796 |
Intermediate Similarity | 0.7079 | NPC15414 |
Intermediate Similarity | 0.7079 | NPC138083 |
Intermediate Similarity | 0.7079 | NPC42663 |
Intermediate Similarity | 0.7079 | NPC222661 |
Intermediate Similarity | 0.7079 | NPC290005 |
TTD   | DIB012911 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 340.18 |
ALogP   | -1.6404 |
MLogP   | 3.11 |
XLogP   | 0.668 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 4 |
TPSA   | 75.79 |
RO5 Violation   | 0 |