Drug ID:   | NPD4306 |
Drug Name:   | Vs-5584 |
Molecular Formula:   | C21H14F2N6O2 |
Canonical SMILES:   | Fc1ccc2c(c1)n(cn2)c1ncc2c(n1)n(c(n2)O)[C@@H]1CCOc2c1cccc2F |
Standard InCHI:   | InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1 |
Standard InCHIKey:   | DBXGGXLBTWZXBB-MRXNPFEDSA-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 | 0.7672 | NPC160666 |
Intermediate Similarity | 0.7589 | NPC471603 |
Intermediate Similarity | 0.7467 | NPC242923 |
Intermediate Similarity | 0.7414 | NPC130570 |
Intermediate Similarity | 0.7349 | NPC472289 |
Intermediate Similarity | 0.7333 | NPC30540 |
Intermediate Similarity | 0.7257 | NPC115595 |
Intermediate Similarity | 0.7241 | NPC250178 |
Intermediate Similarity | 0.7241 | NPC308906 |
Intermediate Similarity | 0.7173 | NPC187145 |
Intermediate Similarity | 0.7143 | NPC314954 |
Intermediate Similarity | 0.7029 | NPC107160 |
Intermediate Similarity | 0.7021 | NPC213530 |
Intermediate Similarity | 0.7021 | NPC193267 |
Intermediate Similarity | 0.7008 | NPC150447 |
Intermediate Similarity | 0.7004 | NPC477796 |
Intermediate Similarity | 0.7004 | NPC477806 |
Intermediate Similarity | 0.7004 | NPC477795 |
Intermediate Similarity | 0.7004 | NPC477805 |
Remote Similarity | 0.6991 | NPC477891 |
Remote Similarity | 0.6991 | NPC144114 |
Remote Similarity | 0.697 | NPC167860 |
Remote Similarity | 0.697 | NPC123976 |
Remote Similarity | 0.6951 | NPC471614 |
Remote Similarity | 0.6948 | NPC208060 |
Remote Similarity | 0.6942 | NPC21461 |
Remote Similarity | 0.6932 | NPC472067 |
Remote Similarity | 0.6932 | NPC472031 |
Remote Similarity | 0.6932 | NPC472066 |
Remote Similarity | 0.6926 | NPC174672 |
Remote Similarity | 0.6905 | NPC56271 |
Remote Similarity | 0.6889 | NPC267928 |
Remote Similarity | 0.6885 | NPC141053 |
Remote Similarity | 0.6875 | NPC280638 |
Remote Similarity | 0.6856 | NPC475774 |
Remote Similarity | 0.6854 | NPC164664 |
Remote Similarity | 0.6853 | NPC472068 |
Remote Similarity | 0.6846 | NPC103687 |
Remote Similarity | 0.6846 | NPC132631 |
Remote Similarity | 0.6844 | NPC469554 |
Remote Similarity | 0.6837 | NPC317054 |
Remote Similarity | 0.6827 | NPC39092 |
Remote Similarity | 0.6822 | NPC121658 |
Remote Similarity | 0.6822 | NPC14651 |
Remote Similarity | 0.681 | NPC287208 |
Remote Similarity | 0.6793 | NPC12100 |
Remote Similarity | 0.6781 | NPC174758 |
Remote Similarity | 0.6776 | NPC476518 |
Remote Similarity | 0.6776 | NPC101543 |
Remote Similarity | 0.6758 | NPC219963 |
Remote Similarity | 0.6738 | NPC82548 |
Remote Similarity | 0.6729 | NPC278874 |
Remote Similarity | 0.6725 | NPC19872 |
Remote Similarity | 0.6708 | NPC2497 |
Remote Similarity | 0.6706 | NPC472434 |
Remote Similarity | 0.6705 | NPC63109 |
Remote Similarity | 0.6696 | NPC232727 |
Remote Similarity | 0.6695 | NPC96405 |
Remote Similarity | 0.6695 | NPC171409 |
Remote Similarity | 0.6693 | NPC171393 |
Remote Similarity | 0.6693 | NPC295452 |
Remote Similarity | 0.6682 | NPC161887 |
Remote Similarity | 0.6682 | NPC266551 |
Remote Similarity | 0.668 | NPC310118 |
Remote Similarity | 0.668 | NPC180504 |
Remote Similarity | 0.6667 | NPC471615 |
Remote Similarity | 0.6667 | NPC476688 |
Remote Similarity | 0.6667 | NPC105758 |
Remote Similarity | 0.6667 | NPC476686 |
Remote Similarity | 0.6653 | NPC99891 |
Remote Similarity | 0.6653 | NPC476041 |
Remote Similarity | 0.6653 | NPC304926 |
Remote Similarity | 0.6652 | NPC176538 |
Remote Similarity | 0.6652 | NPC121772 |
Remote Similarity | 0.6652 | NPC472111 |
Remote Similarity | 0.6639 | NPC50511 |
Remote Similarity | 0.6638 | NPC469589 |
Remote Similarity | 0.6638 | NPC239954 |
Remote Similarity | 0.6637 | NPC324149 |
Remote Similarity | 0.6636 | NPC111624 |
Remote Similarity | 0.6622 | NPC134079 |
Remote Similarity | 0.662 | NPC224632 |
Remote Similarity | 0.6612 | NPC110151 |
Remote Similarity | 0.6612 | NPC17305 |
Remote Similarity | 0.6611 | NPC274982 |
Remote Similarity | 0.6609 | NPC476581 |
Remote Similarity | 0.6609 | NPC285558 |
Remote Similarity | 0.6609 | NPC287437 |
Remote Similarity | 0.6609 | NPC16452 |
Remote Similarity | 0.6609 | NPC470500 |
Remote Similarity | 0.6609 | NPC36229 |
Remote Similarity | 0.6608 | NPC198673 |
Remote Similarity | 0.6607 | NPC254762 |
Remote Similarity | 0.6585 | NPC315822 |
Remote Similarity | 0.6567 | NPC200836 |
Remote Similarity | 0.6567 | NPC245816 |
Remote Similarity | 0.6567 | NPC476138 |
Remote Similarity | 0.6565 | NPC168911 |
Remote Similarity | 0.656 | NPC295228 |
Remote Similarity | 0.6555 | NPC202605 |
Remote Similarity | 0.6555 | NPC202768 |
Remote Similarity | 0.6555 | NPC296482 |
Remote Similarity | 0.6555 | NPC112206 |
Remote Similarity | 0.6555 | NPC53069 |
Remote Similarity | 0.6553 | NPC135549 |
Remote Similarity | 0.6548 | NPC477861 |
Remote Similarity | 0.6542 | NPC124542 |
Remote Similarity | 0.6542 | NPC59779 |
Remote Similarity | 0.6542 | NPC170114 |
Remote Similarity | 0.6542 | NPC177404 |
Remote Similarity | 0.6542 | NPC471177 |
Remote Similarity | 0.654 | NPC290689 |
Remote Similarity | 0.654 | NPC113369 |
Remote Similarity | 0.6538 | NPC475070 |
Remote Similarity | 0.6538 | NPC329708 |
Remote Similarity | 0.6538 | NPC47059 |
Remote Similarity | 0.6538 | NPC274291 |
Remote Similarity | 0.6538 | NPC264166 |
Remote Similarity | 0.6538 | NPC165349 |
Remote Similarity | 0.6538 | NPC118832 |
Remote Similarity | 0.6537 | NPC26543 |
Remote Similarity | 0.6535 | NPC316756 |
Remote Similarity | 0.6527 | NPC476287 |
Remote Similarity | 0.652 | NPC158055 |
Remote Similarity | 0.6518 | NPC20249 |
Remote Similarity | 0.6511 | NPC470164 |
Remote Similarity | 0.6511 | NPC323345 |
Remote Similarity | 0.6509 | NPC315957 |
Remote Similarity | 0.65 | NPC470549 |
Remote Similarity | 0.6485 | NPC26679 |
Remote Similarity | 0.6481 | NPC31930 |
Remote Similarity | 0.6481 | NPC471178 |
Remote Similarity | 0.6471 | NPC5145 |
Remote Similarity | 0.6468 | NPC235685 |
Remote Similarity | 0.6466 | NPC476582 |
Remote Similarity | 0.6466 | NPC187558 |
Remote Similarity | 0.6466 | NPC476578 |
Remote Similarity | 0.6466 | NPC4071 |
Remote Similarity | 0.6463 | NPC84853 |
Remote Similarity | 0.6463 | NPC226202 |
Remote Similarity | 0.646 | NPC74382 |
Remote Similarity | 0.646 | NPC206251 |
Remote Similarity | 0.6443 | NPC101350 |
Remote Similarity | 0.6434 | NPC63971 |
Remote Similarity | 0.6434 | NPC91868 |
Remote Similarity | 0.6429 | NPC185782 |
Remote Similarity | 0.6426 | NPC53144 |
Remote Similarity | 0.6426 | NPC74619 |
Remote Similarity | 0.6426 | NPC472436 |
Remote Similarity | 0.6422 | NPC212213 |
Remote Similarity | 0.6419 | NPC25899 |
Remote Similarity | 0.6417 | NPC472098 |
Remote Similarity | 0.6414 | NPC313189 |
Remote Similarity | 0.641 | NPC469308 |
Remote Similarity | 0.6408 | NPC60621 |
Remote Similarity | 0.6405 | NPC470799 |
Remote Similarity | 0.6405 | NPC8022 |
Remote Similarity | 0.6402 | NPC26850 |
Remote Similarity | 0.64 | NPC284678 |
Remote Similarity | 0.6396 | NPC283152 |
Remote Similarity | 0.639 | NPC469592 |
Remote Similarity | 0.639 | NPC282247 |
Remote Similarity | 0.639 | NPC471080 |
Remote Similarity | 0.6389 | NPC48192 |
Remote Similarity | 0.6384 | NPC77101 |
Remote Similarity | 0.6384 | NPC118776 |
Remote Similarity | 0.6383 | NPC211813 |
Remote Similarity | 0.6374 | NPC472435 |
Remote Similarity | 0.6371 | NPC227908 |
Remote Similarity | 0.6368 | NPC477019 |
Remote Similarity | 0.6367 | NPC477533 |
Remote Similarity | 0.636 | NPC110741 |
Remote Similarity | 0.636 | NPC230805 |
Remote Similarity | 0.6356 | NPC223427 |
Remote Similarity | 0.6356 | NPC322482 |
Remote Similarity | 0.6352 | NPC474916 |
Remote Similarity | 0.6349 | NPC255800 |
Remote Similarity | 0.6349 | NPC96584 |
Remote Similarity | 0.6349 | NPC264176 |
Remote Similarity | 0.6345 | NPC6215 |
Remote Similarity | 0.6337 | NPC62995 |
Remote Similarity | 0.6335 | NPC201508 |
Remote Similarity | 0.6332 | NPC471891 |
Remote Similarity | 0.6328 | NPC81175 |
Remote Similarity | 0.6327 | NPC46451 |
Remote Similarity | 0.6327 | NPC17565 |
Remote Similarity | 0.6325 | NPC18487 |
Remote Similarity | 0.632 | NPC237978 |
Remote Similarity | 0.632 | NPC289786 |
Remote Similarity | 0.632 | NPC307963 |
Remote Similarity | 0.6318 | NPC470931 |
Remote Similarity | 0.6318 | NPC476465 |
Remote Similarity | 0.6316 | NPC46970 |
Remote Similarity | 0.6307 | NPC208284 |
Remote Similarity | 0.6298 | NPC234197 |
Remote Similarity | 0.6298 | NPC11017 |
Remote Similarity | 0.6288 | NPC224327 |
Remote Similarity | 0.6288 | NPC53534 |
Remote Similarity | 0.6286 | NPC467439 |
Remote Similarity | 0.6286 | NPC469594 |
Molecular Weight   | 420.11 |
ALogP   | 0.0446 |
MLogP   | 2.67 |
XLogP   | 3.534 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 90.36 |
RO5 Violation   | 0 |