Drug ID:   | NPD5097 |
Drug Name:   | Arry-797 |
Molecular Formula:   | C22H26F2N4O2 |
Canonical SMILES:   | CN(CCN=C(c1cc2c(cc1Oc1ccc(cc1F)F)cnn2CC(C)C)O)C |
Standard InCHI:   | InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29) |
Standard InCHIKey:   | IFGWYHGYNVGVRB-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
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 | 0.8141 | NPC194967 |
Intermediate Similarity | 0.7783 | NPC472193 |
Intermediate Similarity | 0.726 | NPC307963 |
Intermediate Similarity | 0.7209 | NPC472111 |
Intermediate Similarity | 0.7198 | NPC471593 |
Intermediate Similarity | 0.7196 | NPC475774 |
Intermediate Similarity | 0.7163 | NPC118832 |
Intermediate Similarity | 0.7163 | NPC47059 |
Intermediate Similarity | 0.7163 | NPC329708 |
Intermediate Similarity | 0.7163 | NPC92111 |
Intermediate Similarity | 0.7163 | NPC165349 |
Intermediate Similarity | 0.7163 | NPC264166 |
Intermediate Similarity | 0.7163 | NPC274291 |
Intermediate Similarity | 0.7136 | NPC478074 |
Intermediate Similarity | 0.7136 | NPC266931 |
Intermediate Similarity | 0.7123 | NPC208284 |
Intermediate Similarity | 0.7115 | NPC76748 |
Intermediate Similarity | 0.7109 | NPC251090 |
Intermediate Similarity | 0.7067 | NPC296527 |
Intermediate Similarity | 0.7056 | NPC176538 |
Intermediate Similarity | 0.7048 | NPC99666 |
Intermediate Similarity | 0.7005 | NPC475070 |
Remote Similarity | 0.6986 | NPC82548 |
Remote Similarity | 0.6986 | NPC476465 |
Remote Similarity | 0.6983 | NPC180504 |
Remote Similarity | 0.6977 | NPC315957 |
Remote Similarity | 0.6971 | NPC171171 |
Remote Similarity | 0.6938 | NPC66083 |
Remote Similarity | 0.6937 | NPC48353 |
Remote Similarity | 0.6923 | NPC11464 |
Remote Similarity | 0.6923 | NPC314002 |
Remote Similarity | 0.6916 | NPC77555 |
Remote Similarity | 0.6898 | NPC121772 |
Remote Similarity | 0.6881 | NPC477888 |
Remote Similarity | 0.6881 | NPC223427 |
Remote Similarity | 0.6875 | NPC204717 |
Remote Similarity | 0.6864 | NPC193777 |
Remote Similarity | 0.6851 | NPC295228 |
Remote Similarity | 0.6842 | NPC310118 |
Remote Similarity | 0.6837 | NPC267928 |
Remote Similarity | 0.6833 | NPC470931 |
Remote Similarity | 0.6827 | NPC220765 |
Remote Similarity | 0.6825 | NPC128751 |
Remote Similarity | 0.6818 | NPC475841 |
Remote Similarity | 0.6818 | NPC474145 |
Remote Similarity | 0.6797 | NPC214980 |
Remote Similarity | 0.6796 | NPC283152 |
Remote Similarity | 0.6796 | NPC184964 |
Remote Similarity | 0.6792 | NPC106833 |
Remote Similarity | 0.6792 | NPC469497 |
Remote Similarity | 0.6786 | NPC316981 |
Remote Similarity | 0.6786 | NPC202605 |
Remote Similarity | 0.6786 | NPC112206 |
Remote Similarity | 0.677 | NPC170114 |
Remote Similarity | 0.6758 | NPC211813 |
Remote Similarity | 0.6756 | NPC476287 |
Remote Similarity | 0.6754 | NPC193267 |
Remote Similarity | 0.6754 | NPC213530 |
Remote Similarity | 0.6746 | NPC176127 |
Remote Similarity | 0.6743 | NPC329793 |
Remote Similarity | 0.674 | NPC304926 |
Remote Similarity | 0.674 | NPC476041 |
Remote Similarity | 0.6739 | NPC280272 |
Remote Similarity | 0.6739 | NPC118121 |
Remote Similarity | 0.6727 | NPC476138 |
Remote Similarity | 0.6727 | NPC245816 |
Remote Similarity | 0.6727 | NPC162484 |
Remote Similarity | 0.6726 | NPC174672 |
Remote Similarity | 0.6726 | NPC201697 |
Remote Similarity | 0.6726 | NPC470549 |
Remote Similarity | 0.6723 | NPC11408 |
Remote Similarity | 0.6712 | NPC193238 |
Remote Similarity | 0.6711 | NPC100079 |
Remote Similarity | 0.6711 | NPC204446 |
Remote Similarity | 0.6711 | NPC472098 |
Remote Similarity | 0.6711 | NPC473822 |
Remote Similarity | 0.6711 | NPC477609 |
Remote Similarity | 0.6711 | NPC173080 |
Remote Similarity | 0.6711 | NPC23614 |
Remote Similarity | 0.6697 | NPC36229 |
Remote Similarity | 0.6697 | NPC476581 |
Remote Similarity | 0.6697 | NPC287437 |
Remote Similarity | 0.6697 | NPC16452 |
Remote Similarity | 0.6696 | NPC470799 |
Remote Similarity | 0.6696 | NPC5145 |
Remote Similarity | 0.6696 | NPC8022 |
Remote Similarity | 0.6695 | NPC110151 |
Remote Similarity | 0.6695 | NPC96584 |
Remote Similarity | 0.6695 | NPC255800 |
Remote Similarity | 0.6682 | NPC477111 |
Remote Similarity | 0.6682 | NPC291535 |
Remote Similarity | 0.6682 | NPC470678 |
Remote Similarity | 0.6682 | NPC475112 |
Remote Similarity | 0.6682 | NPC475085 |
Remote Similarity | 0.6681 | NPC271215 |
Remote Similarity | 0.6681 | NPC149471 |
Remote Similarity | 0.6667 | NPC234197 |
Remote Similarity | 0.6667 | NPC288943 |
Remote Similarity | 0.6667 | NPC122463 |
Remote Similarity | 0.6667 | NPC217554 |
Remote Similarity | 0.6667 | NPC19872 |
Remote Similarity | 0.6667 | NPC477607 |
Remote Similarity | 0.6667 | NPC246700 |
Remote Similarity | 0.6652 | NPC174049 |
Remote Similarity | 0.6652 | NPC469589 |
Remote Similarity | 0.6652 | NPC235076 |
Remote Similarity | 0.6651 | NPC133140 |
Remote Similarity | 0.6651 | NPC195268 |
Remote Similarity | 0.6637 | NPC251160 |
Remote Similarity | 0.6637 | NPC53069 |
Remote Similarity | 0.6637 | NPC26679 |
Remote Similarity | 0.6637 | NPC202768 |
Remote Similarity | 0.6637 | NPC296482 |
Remote Similarity | 0.6636 | NPC232727 |
Remote Similarity | 0.6636 | NPC13880 |
Remote Similarity | 0.6634 | NPC177404 |
Remote Similarity | 0.6622 | NPC188420 |
Remote Similarity | 0.6622 | NPC471304 |
Remote Similarity | 0.6622 | NPC285558 |
Remote Similarity | 0.6621 | NPC4071 |
Remote Similarity | 0.6621 | NPC476582 |
Remote Similarity | 0.6621 | NPC476578 |
Remote Similarity | 0.6618 | NPC312872 |
Remote Similarity | 0.661 | NPC201508 |
Remote Similarity | 0.6609 | NPC46451 |
Remote Similarity | 0.6608 | NPC477610 |
Remote Similarity | 0.6607 | NPC287208 |
Remote Similarity | 0.6606 | NPC156704 |
Remote Similarity | 0.6606 | NPC243834 |
Remote Similarity | 0.6606 | NPC70956 |
Remote Similarity | 0.6606 | NPC474188 |
Remote Similarity | 0.6606 | NPC224928 |
Remote Similarity | 0.6598 | NPC161801 |
Remote Similarity | 0.6596 | NPC252251 |
Remote Similarity | 0.6594 | NPC469727 |
Remote Similarity | 0.6592 | NPC476124 |
Remote Similarity | 0.6592 | NPC476121 |
Remote Similarity | 0.6592 | NPC470164 |
Remote Similarity | 0.6592 | NPC323345 |
Remote Similarity | 0.6591 | NPC477019 |
Remote Similarity | 0.6591 | NPC11017 |
Remote Similarity | 0.6591 | NPC249040 |
Remote Similarity | 0.659 | NPC131017 |
Remote Similarity | 0.6584 | NPC284141 |
Remote Similarity | 0.6578 | NPC185782 |
Remote Similarity | 0.6578 | NPC476116 |
Remote Similarity | 0.6578 | NPC174758 |
Remote Similarity | 0.6574 | NPC141915 |
Remote Similarity | 0.6574 | NPC114335 |
Remote Similarity | 0.6574 | NPC280964 |
Remote Similarity | 0.6574 | NPC324149 |
Remote Similarity | 0.6568 | NPC209174 |
Remote Similarity | 0.6567 | NPC26850 |
Remote Similarity | 0.6562 | NPC53344 |
Remote Similarity | 0.6562 | NPC313189 |
Remote Similarity | 0.6561 | NPC31930 |
Remote Similarity | 0.6553 | NPC314940 |
Remote Similarity | 0.6553 | NPC473764 |
Remote Similarity | 0.6549 | NPC167860 |
Remote Similarity | 0.6549 | NPC123976 |
Remote Similarity | 0.6549 | NPC290689 |
Remote Similarity | 0.6545 | NPC476167 |
Remote Similarity | 0.6544 | NPC279401 |
Remote Similarity | 0.6544 | NPC79293 |
Remote Similarity | 0.654 | NPC477531 |
Remote Similarity | 0.6535 | NPC74562 |
Remote Similarity | 0.6535 | NPC316181 |
Remote Similarity | 0.6535 | NPC151781 |
Remote Similarity | 0.6532 | NPC199277 |
Remote Similarity | 0.6532 | NPC135887 |
Remote Similarity | 0.653 | NPC153042 |
Remote Similarity | 0.6526 | NPC42591 |
Remote Similarity | 0.6525 | NPC477608 |
Remote Similarity | 0.6518 | NPC304183 |
Remote Similarity | 0.6518 | NPC477113 |
Remote Similarity | 0.6518 | NPC476106 |
Remote Similarity | 0.6513 | NPC101543 |
Remote Similarity | 0.6512 | NPC32771 |
Remote Similarity | 0.6511 | NPC103687 |
Remote Similarity | 0.6511 | NPC227908 |
Remote Similarity | 0.6511 | NPC132631 |
Remote Similarity | 0.6509 | NPC472099 |
Remote Similarity | 0.6509 | NPC132642 |
Remote Similarity | 0.6502 | NPC72905 |
Remote Similarity | 0.6502 | NPC200836 |
Remote Similarity | 0.65 | NPC72211 |
Remote Similarity | 0.65 | NPC192315 |
Remote Similarity | 0.65 | NPC26872 |
Remote Similarity | 0.6496 | NPC322482 |
Remote Similarity | 0.6495 | NPC204385 |
Remote Similarity | 0.6491 | NPC171409 |
Remote Similarity | 0.6491 | NPC96405 |
Remote Similarity | 0.6488 | NPC471178 |
Remote Similarity | 0.6486 | NPC267423 |
Remote Similarity | 0.6484 | NPC473053 |
Remote Similarity | 0.6484 | NPC70259 |
Remote Similarity | 0.6483 | NPC6215 |
Remote Similarity | 0.6483 | NPC473185 |
Remote Similarity | 0.6481 | NPC60621 |
Remote Similarity | 0.6478 | NPC288349 |
Molecular Weight   | 416.20 |
ALogP   | 1.3382 |
MLogP   | 3 |
XLogP   | 3.796 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 15 |
TPSA   | 62.88 |
RO5 Violation   | 0 |