Drug ID:   | NPD5853 |
Drug Name:   | Apatinib |
Molecular Formula:   | C24H23N5O.CH4O3S |
Canonical SMILES:   | CS(=O)(=O)O.N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1NCc1ccncc1 |
Standard InCHI:   | InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4) |
Standard InCHIKey:   | FYJROXRIVQPKRY-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 3 |
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 | 0.7461 | NPC141612 |
Intermediate Similarity | 0.7461 | NPC17273 |
Intermediate Similarity | 0.7461 | NPC135601 |
Intermediate Similarity | 0.7451 | NPC116555 |
Intermediate Similarity | 0.7358 | NPC477003 |
Intermediate Similarity | 0.7358 | NPC21429 |
Intermediate Similarity | 0.7222 | NPC476460 |
Intermediate Similarity | 0.7207 | NPC467188 |
Intermediate Similarity | 0.7204 | NPC147983 |
Intermediate Similarity | 0.7204 | NPC177996 |
Intermediate Similarity | 0.7177 | NPC72956 |
Intermediate Similarity | 0.7171 | NPC317701 |
Intermediate Similarity | 0.717 | NPC267811 |
Intermediate Similarity | 0.7143 | NPC153980 |
Intermediate Similarity | 0.7143 | NPC6865 |
Intermediate Similarity | 0.7127 | NPC105811 |
Intermediate Similarity | 0.7113 | NPC16659 |
Intermediate Similarity | 0.7098 | NPC284775 |
Intermediate Similarity | 0.7092 | NPC467063 |
Intermediate Similarity | 0.7074 | NPC265100 |
Intermediate Similarity | 0.7065 | NPC304203 |
Intermediate Similarity | 0.7062 | NPC471194 |
Intermediate Similarity | 0.7062 | NPC265710 |
Intermediate Similarity | 0.7062 | NPC471193 |
Intermediate Similarity | 0.7056 | NPC133003 |
Intermediate Similarity | 0.7042 | NPC471192 |
Intermediate Similarity | 0.7015 | NPC216550 |
Remote Similarity | 0.699 | NPC191415 |
Remote Similarity | 0.6986 | NPC243850 |
Remote Similarity | 0.6984 | NPC478184 |
Remote Similarity | 0.698 | NPC326422 |
Remote Similarity | 0.6973 | NPC251391 |
Remote Similarity | 0.697 | NPC99939 |
Remote Similarity | 0.697 | NPC308931 |
Remote Similarity | 0.6954 | NPC102755 |
Remote Similarity | 0.6952 | NPC213914 |
Remote Similarity | 0.695 | NPC103119 |
Remote Similarity | 0.6947 | NPC42372 |
Remote Similarity | 0.6939 | NPC88110 |
Remote Similarity | 0.6935 | NPC209362 |
Remote Similarity | 0.6931 | NPC470203 |
Remote Similarity | 0.6923 | NPC237188 |
Remote Similarity | 0.6923 | NPC157583 |
Remote Similarity | 0.6923 | NPC240088 |
Remote Similarity | 0.6923 | NPC473380 |
Remote Similarity | 0.6919 | NPC70406 |
Remote Similarity | 0.6915 | NPC324091 |
Remote Similarity | 0.6914 | NPC101165 |
Remote Similarity | 0.6911 | NPC56233 |
Remote Similarity | 0.6907 | NPC317054 |
Remote Similarity | 0.6895 | NPC478182 |
Remote Similarity | 0.6893 | NPC477004 |
Remote Similarity | 0.6878 | NPC470204 |
Remote Similarity | 0.6878 | NPC167710 |
Remote Similarity | 0.6875 | NPC70949 |
Remote Similarity | 0.685 | NPC476527 |
Remote Similarity | 0.6845 | NPC229055 |
Remote Similarity | 0.6845 | NPC34837 |
Remote Similarity | 0.6833 | NPC2823 |
Remote Similarity | 0.6825 | NPC293487 |
Remote Similarity | 0.6825 | NPC80681 |
Remote Similarity | 0.6823 | NPC114637 |
Remote Similarity | 0.6822 | NPC470702 |
Remote Similarity | 0.6822 | NPC473218 |
Remote Similarity | 0.6821 | NPC293216 |
Remote Similarity | 0.6816 | NPC116622 |
Remote Similarity | 0.6811 | NPC123906 |
Remote Similarity | 0.6809 | NPC74357 |
Remote Similarity | 0.6791 | NPC470703 |
Remote Similarity | 0.6786 | NPC470323 |
Remote Similarity | 0.6774 | NPC313889 |
Remote Similarity | 0.6768 | NPC477042 |
Remote Similarity | 0.6765 | NPC272458 |
Remote Similarity | 0.6763 | NPC245244 |
Remote Similarity | 0.6763 | NPC166424 |
Remote Similarity | 0.6763 | NPC146373 |
Remote Similarity | 0.6756 | NPC267078 |
Remote Similarity | 0.6756 | NPC935 |
Remote Similarity | 0.6755 | NPC476219 |
Remote Similarity | 0.6748 | NPC128244 |
Remote Similarity | 0.6738 | NPC117032 |
Remote Similarity | 0.6738 | NPC470233 |
Remote Similarity | 0.6737 | NPC474492 |
Remote Similarity | 0.6736 | NPC478183 |
Remote Similarity | 0.6735 | NPC469529 |
Remote Similarity | 0.6728 | NPC470731 |
Remote Similarity | 0.6726 | NPC474357 |
Remote Similarity | 0.6723 | NPC471322 |
Remote Similarity | 0.6713 | NPC282247 |
Remote Similarity | 0.6702 | NPC122141 |
Remote Similarity | 0.67 | NPC470205 |
Remote Similarity | 0.67 | NPC255909 |
Remote Similarity | 0.6683 | NPC73994 |
Remote Similarity | 0.6667 | NPC282398 |
Remote Similarity | 0.6667 | NPC478185 |
Remote Similarity | 0.6667 | NPC476817 |
Remote Similarity | 0.6667 | NPC285923 |
Remote Similarity | 0.6667 | NPC225018 |
Remote Similarity | 0.6667 | NPC242116 |
Remote Similarity | 0.6651 | NPC88115 |
Remote Similarity | 0.665 | NPC470677 |
Remote Similarity | 0.6648 | NPC471589 |
Remote Similarity | 0.6635 | NPC475286 |
Remote Similarity | 0.6635 | NPC174281 |
Remote Similarity | 0.6633 | NPC262338 |
Remote Similarity | 0.663 | NPC314102 |
Remote Similarity | 0.663 | NPC65408 |
Remote Similarity | 0.663 | NPC251722 |
Remote Similarity | 0.662 | NPC471191 |
Remote Similarity | 0.662 | NPC472064 |
Remote Similarity | 0.6616 | NPC151635 |
Remote Similarity | 0.6615 | NPC470680 |
Remote Similarity | 0.6615 | NPC100104 |
Remote Similarity | 0.6613 | NPC143872 |
Remote Similarity | 0.6612 | NPC279081 |
Remote Similarity | 0.66 | NPC314281 |
Remote Similarity | 0.66 | NPC40530 |
Remote Similarity | 0.6598 | NPC233380 |
Remote Similarity | 0.6596 | NPC473878 |
Remote Similarity | 0.6587 | NPC79356 |
Remote Similarity | 0.6587 | NPC102592 |
Remote Similarity | 0.6582 | NPC32534 |
Remote Similarity | 0.658 | NPC194881 |
Remote Similarity | 0.6575 | NPC470732 |
Remote Similarity | 0.6571 | NPC19696 |
Remote Similarity | 0.6571 | NPC237414 |
Remote Similarity | 0.6571 | NPC136957 |
Remote Similarity | 0.6564 | NPC49217 |
Remote Similarity | 0.6561 | NPC472260 |
Remote Similarity | 0.6559 | NPC86288 |
Remote Similarity | 0.6557 | NPC106757 |
Remote Similarity | 0.655 | NPC11126 |
Remote Similarity | 0.655 | NPC248462 |
Remote Similarity | 0.6544 | NPC54981 |
Remote Similarity | 0.6526 | NPC325903 |
Remote Similarity | 0.6522 | NPC47190 |
Remote Similarity | 0.6522 | NPC230002 |
Remote Similarity | 0.652 | NPC94752 |
Remote Similarity | 0.6515 | NPC161861 |
Remote Similarity | 0.6515 | NPC252572 |
Remote Similarity | 0.6514 | NPC27740 |
Remote Similarity | 0.6508 | NPC40070 |
Remote Similarity | 0.6508 | NPC471655 |
Remote Similarity | 0.6507 | NPC476526 |
Remote Similarity | 0.6507 | NPC48117 |
Remote Similarity | 0.6507 | NPC329765 |
Remote Similarity | 0.6502 | NPC228835 |
Remote Similarity | 0.6502 | NPC108011 |
Remote Similarity | 0.6502 | NPC110158 |
Remote Similarity | 0.65 | NPC330326 |
Remote Similarity | 0.65 | NPC83774 |
Remote Similarity | 0.6497 | NPC471943 |
Remote Similarity | 0.6497 | NPC91895 |
Remote Similarity | 0.6493 | NPC220797 |
Remote Similarity | 0.6493 | NPC268744 |
Remote Similarity | 0.6493 | NPC474318 |
Remote Similarity | 0.6493 | NPC201266 |
Remote Similarity | 0.6493 | NPC475914 |
Remote Similarity | 0.6493 | NPC153123 |
Remote Similarity | 0.6492 | NPC476297 |
Remote Similarity | 0.649 | NPC188821 |
Remote Similarity | 0.649 | NPC474180 |
Remote Similarity | 0.6489 | NPC469811 |
Remote Similarity | 0.6485 | NPC307191 |
Remote Similarity | 0.648 | NPC69914 |
Remote Similarity | 0.6479 | NPC472062 |
Remote Similarity | 0.6479 | NPC472069 |
Remote Similarity | 0.6479 | NPC472063 |
Remote Similarity | 0.6477 | NPC135141 |
Remote Similarity | 0.6477 | NPC92796 |
Remote Similarity | 0.6474 | NPC217021 |
Remote Similarity | 0.6474 | NPC470679 |
Remote Similarity | 0.6473 | NPC312942 |
Remote Similarity | 0.6473 | NPC327095 |
Remote Similarity | 0.6471 | NPC204141 |
Remote Similarity | 0.6471 | NPC314372 |
Remote Similarity | 0.6465 | NPC201634 |
Remote Similarity | 0.6464 | NPC300299 |
Remote Similarity | 0.6462 | NPC77241 |
Remote Similarity | 0.6462 | NPC252338 |
Remote Similarity | 0.6462 | NPC13456 |
Remote Similarity | 0.6462 | NPC166209 |
Remote Similarity | 0.6462 | NPC21174 |
Remote Similarity | 0.6462 | NPC271797 |
Remote Similarity | 0.6462 | NPC269203 |
Remote Similarity | 0.6461 | NPC89490 |
Remote Similarity | 0.6455 | NPC321911 |
Remote Similarity | 0.6452 | NPC190296 |
Remote Similarity | 0.6448 | NPC105127 |
Remote Similarity | 0.6448 | NPC83214 |
Remote Similarity | 0.6445 | NPC474916 |
Remote Similarity | 0.6445 | NPC474389 |
Remote Similarity | 0.6444 | NPC40455 |
Remote Similarity | 0.6443 | NPC44773 |
Remote Similarity | 0.6443 | NPC215584 |
Remote Similarity | 0.644 | NPC200214 |
Remote Similarity | 0.644 | NPC138842 |
Remote Similarity | 0.6438 | NPC477413 |
Remote Similarity | 0.6436 | NPC79777 |
Remote Similarity | 0.6436 | NPC61011 |
Molecular Weight   | 397.19 |
ALogP   | -1.8299 |
MLogP   | 3.44 |
XLogP   | 4.559 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 7 |
TPSA   | 90.7 |
RO5 Violation   | 0 |