Drug ID:   | NPD4512 |
Drug Name:   | Abt-102 |
Molecular Formula:   | C21H24N4O |
Canonical SMILES:   | OC(=N[C@@H]1CCc2c1ccc(c2)C(C)(C)C)Nc1cccc2c1cn[nH]2 |
Standard InCHI:   | InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1 |
Standard InCHIKey:   | TYOYXJNGINZFET-GOSISDBHSA-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 |
---|---|---|
Intermediate Similarity | 0.7072 | NPC41257 |
Intermediate Similarity | 0.7059 | NPC471579 |
Intermediate Similarity | 0.7017 | NPC286427 |
Remote Similarity | 0.694 | NPC215584 |
Remote Similarity | 0.694 | NPC44773 |
Remote Similarity | 0.6898 | NPC194411 |
Remote Similarity | 0.6893 | NPC314372 |
Remote Similarity | 0.6885 | NPC92796 |
Remote Similarity | 0.6885 | NPC56765 |
Remote Similarity | 0.6885 | NPC135141 |
Remote Similarity | 0.6885 | NPC318065 |
Remote Similarity | 0.6885 | NPC206819 |
Remote Similarity | 0.6882 | NPC49217 |
Remote Similarity | 0.6875 | NPC190296 |
Remote Similarity | 0.685 | NPC229332 |
Remote Similarity | 0.6845 | NPC201700 |
Remote Similarity | 0.6833 | NPC24678 |
Remote Similarity | 0.6833 | NPC105818 |
Remote Similarity | 0.6833 | NPC33421 |
Remote Similarity | 0.6833 | NPC53947 |
Remote Similarity | 0.6813 | NPC38736 |
Remote Similarity | 0.6789 | NPC275305 |
Remote Similarity | 0.6789 | NPC37423 |
Remote Similarity | 0.6786 | NPC317030 |
Remote Similarity | 0.6784 | NPC475450 |
Remote Similarity | 0.6778 | NPC37548 |
Remote Similarity | 0.6778 | NPC187951 |
Remote Similarity | 0.6774 | NPC472587 |
Remote Similarity | 0.6774 | NPC90723 |
Remote Similarity | 0.6771 | NPC176199 |
Remote Similarity | 0.6771 | NPC215795 |
Remote Similarity | 0.6761 | NPC469767 |
Remote Similarity | 0.6761 | NPC469783 |
Remote Similarity | 0.6761 | NPC469779 |
Remote Similarity | 0.6761 | NPC469761 |
Remote Similarity | 0.6761 | NPC469780 |
Remote Similarity | 0.6761 | NPC469784 |
Remote Similarity | 0.6761 | NPC469768 |
Remote Similarity | 0.676 | NPC143872 |
Remote Similarity | 0.676 | NPC288838 |
Remote Similarity | 0.6758 | NPC259644 |
Remote Similarity | 0.6758 | NPC469765 |
Remote Similarity | 0.6758 | NPC469763 |
Remote Similarity | 0.6758 | NPC469760 |
Remote Similarity | 0.6758 | NPC25008 |
Remote Similarity | 0.6758 | NPC469786 |
Remote Similarity | 0.6758 | NPC73952 |
Remote Similarity | 0.6723 | NPC469766 |
Remote Similarity | 0.6722 | NPC471957 |
Remote Similarity | 0.6721 | NPC212376 |
Remote Similarity | 0.6721 | NPC75540 |
Remote Similarity | 0.6721 | NPC211572 |
Remote Similarity | 0.6721 | NPC80597 |
Remote Similarity | 0.6721 | NPC70922 |
Remote Similarity | 0.672 | NPC470203 |
Remote Similarity | 0.6719 | NPC68354 |
Remote Similarity | 0.6719 | NPC151939 |
Remote Similarity | 0.6705 | NPC110126 |
Remote Similarity | 0.6705 | NPC73767 |
Remote Similarity | 0.6705 | NPC312092 |
Remote Similarity | 0.6704 | NPC159856 |
Remote Similarity | 0.6701 | NPC204565 |
Remote Similarity | 0.6686 | NPC84911 |
Remote Similarity | 0.6686 | NPC105127 |
Remote Similarity | 0.6685 | NPC184476 |
Remote Similarity | 0.6685 | NPC124005 |
Remote Similarity | 0.6667 | NPC473587 |
Remote Similarity | 0.6667 | NPC63751 |
Remote Similarity | 0.6667 | NPC173028 |
Remote Similarity | 0.6667 | NPC65215 |
Remote Similarity | 0.6667 | NPC470204 |
Remote Similarity | 0.6649 | NPC300688 |
Remote Similarity | 0.6649 | NPC97525 |
Remote Similarity | 0.6648 | NPC242556 |
Remote Similarity | 0.6632 | NPC59269 |
Remote Similarity | 0.6632 | NPC280548 |
Remote Similarity | 0.6631 | NPC16667 |
Remote Similarity | 0.663 | NPC470507 |
Remote Similarity | 0.663 | NPC477134 |
Remote Similarity | 0.6629 | NPC96102 |
Remote Similarity | 0.6629 | NPC29886 |
Remote Similarity | 0.6629 | NPC261195 |
Remote Similarity | 0.6628 | NPC475428 |
Remote Similarity | 0.6615 | NPC233936 |
Remote Similarity | 0.6614 | NPC160105 |
Remote Similarity | 0.6614 | NPC474561 |
Remote Similarity | 0.6614 | NPC49954 |
Remote Similarity | 0.6611 | NPC204141 |
Remote Similarity | 0.6608 | NPC473762 |
Remote Similarity | 0.6598 | NPC213468 |
Remote Similarity | 0.6596 | NPC317105 |
Remote Similarity | 0.6596 | NPC194640 |
Remote Similarity | 0.6595 | NPC285469 |
Remote Similarity | 0.6595 | NPC51054 |
Remote Similarity | 0.6595 | NPC469785 |
Remote Similarity | 0.659 | NPC179365 |
Remote Similarity | 0.6573 | NPC2949 |
Remote Similarity | 0.6566 | NPC474707 |
Remote Similarity | 0.6564 | NPC16659 |
Remote Similarity | 0.6559 | NPC469762 |
Remote Similarity | 0.6559 | NPC216643 |
Remote Similarity | 0.6552 | NPC473930 |
Remote Similarity | 0.6543 | NPC282231 |
Remote Similarity | 0.6541 | NPC207726 |
Remote Similarity | 0.6538 | NPC201380 |
Remote Similarity | 0.6538 | NPC179787 |
Remote Similarity | 0.6536 | NPC63157 |
Remote Similarity | 0.6536 | NPC473868 |
Remote Similarity | 0.6535 | NPC474177 |
Remote Similarity | 0.6532 | NPC22079 |
Remote Similarity | 0.6522 | NPC216713 |
Remote Similarity | 0.6515 | NPC15102 |
Remote Similarity | 0.6513 | NPC265710 |
Remote Similarity | 0.6508 | NPC311276 |
Remote Similarity | 0.6503 | NPC321911 |
Remote Similarity | 0.6502 | NPC133366 |
Remote Similarity | 0.6497 | NPC125746 |
Remote Similarity | 0.6491 | NPC250361 |
Remote Similarity | 0.6489 | NPC279918 |
Remote Similarity | 0.6489 | NPC122141 |
Remote Similarity | 0.6486 | NPC325903 |
Remote Similarity | 0.6486 | NPC200214 |
Remote Similarity | 0.6484 | NPC129042 |
Remote Similarity | 0.6484 | NPC63545 |
Remote Similarity | 0.648 | NPC279081 |
Remote Similarity | 0.648 | NPC198339 |
Remote Similarity | 0.648 | NPC59084 |
Remote Similarity | 0.6477 | NPC314603 |
Remote Similarity | 0.6468 | NPC95783 |
Remote Similarity | 0.6448 | NPC21605 |
Remote Similarity | 0.6448 | NPC469811 |
Remote Similarity | 0.6447 | NPC302191 |
Remote Similarity | 0.6445 | NPC314957 |
Remote Similarity | 0.6441 | NPC325252 |
Remote Similarity | 0.6436 | NPC67056 |
Remote Similarity | 0.6432 | NPC470233 |
Remote Similarity | 0.6429 | NPC86288 |
Remote Similarity | 0.6425 | NPC6982 |
Remote Similarity | 0.6422 | NPC195239 |
Remote Similarity | 0.6422 | NPC157828 |
Remote Similarity | 0.6421 | NPC40779 |
Remote Similarity | 0.6414 | NPC19679 |
Remote Similarity | 0.641 | NPC280852 |
Remote Similarity | 0.6404 | NPC47190 |
Remote Similarity | 0.6402 | NPC473320 |
Remote Similarity | 0.64 | NPC94752 |
Remote Similarity | 0.64 | NPC82295 |
Remote Similarity | 0.6392 | NPC477611 |
Remote Similarity | 0.6392 | NPC34508 |
Remote Similarity | 0.639 | NPC11445 |
Remote Similarity | 0.6389 | NPC115611 |
Remote Similarity | 0.6389 | NPC230002 |
Remote Similarity | 0.6384 | NPC198988 |
Remote Similarity | 0.6383 | NPC236711 |
Remote Similarity | 0.6382 | NPC165201 |
Remote Similarity | 0.6378 | NPC473380 |
Remote Similarity | 0.6378 | NPC240088 |
Remote Similarity | 0.6368 | NPC225018 |
Remote Similarity | 0.6364 | NPC471458 |
Remote Similarity | 0.6354 | NPC54988 |
Remote Similarity | 0.635 | NPC308931 |
Remote Similarity | 0.635 | NPC99939 |
Remote Similarity | 0.635 | NPC280290 |
Remote Similarity | 0.6349 | NPC221786 |
Remote Similarity | 0.6349 | NPC474880 |
Remote Similarity | 0.6349 | NPC475990 |
Remote Similarity | 0.6348 | NPC218268 |
Remote Similarity | 0.6345 | NPC6093 |
Remote Similarity | 0.634 | NPC201634 |
Remote Similarity | 0.6337 | NPC321708 |
Remote Similarity | 0.6335 | NPC271734 |
Remote Similarity | 0.6333 | NPC88097 |
Remote Similarity | 0.6329 | NPC265576 |
Remote Similarity | 0.6327 | NPC288785 |
Remote Similarity | 0.6324 | NPC316018 |
Remote Similarity | 0.6324 | NPC473342 |
Remote Similarity | 0.6324 | NPC315617 |
Remote Similarity | 0.6324 | NPC304187 |
Remote Similarity | 0.6324 | NPC314058 |
Remote Similarity | 0.6324 | NPC477166 |
Remote Similarity | 0.6324 | NPC477167 |
Remote Similarity | 0.6324 | NPC316359 |
Remote Similarity | 0.6321 | NPC154293 |
Remote Similarity | 0.6318 | NPC99428 |
Remote Similarity | 0.6316 | NPC131718 |
Remote Similarity | 0.6316 | NPC229173 |
Remote Similarity | 0.6313 | NPC150259 |
Remote Similarity | 0.6313 | NPC314919 |
Remote Similarity | 0.6313 | NPC314102 |
Remote Similarity | 0.6313 | NPC251722 |
Remote Similarity | 0.631 | NPC138842 |
Remote Similarity | 0.6308 | NPC313791 |
Remote Similarity | 0.6302 | NPC17751 |
Remote Similarity | 0.6302 | NPC280864 |
Remote Similarity | 0.6302 | NPC470508 |
Remote Similarity | 0.63 | NPC472294 |
Remote Similarity | 0.6298 | NPC284635 |
Remote Similarity | 0.6296 | NPC129721 |
Remote Similarity | 0.6296 | NPC316910 |
Remote Similarity | 0.6296 | NPC299594 |
Molecular Weight   | 348.20 |
ALogP   | 0.6732 |
MLogP   | 3.22 |
XLogP   | 6.816 |
HDA   | 5 |
HBD   | 3 |
Rotatable Bonds   | 8 |
TPSA   | 73.3 |
RO5 Violation   | 1 |