Drug ID:   | NPD7105 |
Drug Name:   | tefinostat |
Molecular Formula:   | C28H37N3O5 |
Canonical SMILES:   | ON=C(CCCCCCC(=O)Nc1ccc(cc1)CN[C@@H](c1ccccc1)C(=O)OC1CCCC1)O |
Standard InCHI:   | InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1 |
Standard InCHIKey:   | GLNWREBYRLDPQP-MHZLTWQESA-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 |
---|---|---|
Intermediate Similarity | 0.8378 | NPC287358 |
Intermediate Similarity | 0.744 | NPC189116 |
Intermediate Similarity | 0.7329 | NPC472242 |
Intermediate Similarity | 0.7317 | NPC314223 |
Intermediate Similarity | 0.7237 | NPC322433 |
Intermediate Similarity | 0.7191 | NPC477159 |
Intermediate Similarity | 0.7188 | NPC43477 |
Intermediate Similarity | 0.7188 | NPC161069 |
Intermediate Similarity | 0.7184 | NPC285622 |
Intermediate Similarity | 0.7182 | NPC284706 |
Intermediate Similarity | 0.7176 | NPC286871 |
Intermediate Similarity | 0.7176 | NPC176983 |
Intermediate Similarity | 0.7152 | NPC127741 |
Intermediate Similarity | 0.7143 | NPC472241 |
Intermediate Similarity | 0.7099 | NPC209509 |
Intermediate Similarity | 0.7045 | NPC248862 |
Intermediate Similarity | 0.7045 | NPC13367 |
Intermediate Similarity | 0.7022 | NPC475094 |
Intermediate Similarity | 0.702 | NPC71684 |
Intermediate Similarity | 0.7018 | NPC143457 |
Intermediate Similarity | 0.7013 | NPC477937 |
Intermediate Similarity | 0.7012 | NPC138775 |
Intermediate Similarity | 0.7 | NPC132636 |
Remote Similarity | 0.6988 | NPC300596 |
Remote Similarity | 0.6988 | NPC237649 |
Remote Similarity | 0.6987 | NPC314431 |
Remote Similarity | 0.6978 | NPC282092 |
Remote Similarity | 0.6966 | NPC319579 |
Remote Similarity | 0.6959 | NPC478158 |
Remote Similarity | 0.6954 | NPC478157 |
Remote Similarity | 0.6949 | NPC328611 |
Remote Similarity | 0.6928 | NPC35996 |
Remote Similarity | 0.6928 | NPC254798 |
Remote Similarity | 0.6927 | NPC131450 |
Remote Similarity | 0.6927 | NPC147298 |
Remote Similarity | 0.6927 | NPC182057 |
Remote Similarity | 0.6923 | NPC469903 |
Remote Similarity | 0.6919 | NPC309531 |
Remote Similarity | 0.6919 | NPC472102 |
Remote Similarity | 0.6918 | NPC474473 |
Remote Similarity | 0.6914 | NPC263493 |
Remote Similarity | 0.6914 | NPC242933 |
Remote Similarity | 0.6914 | NPC472243 |
Remote Similarity | 0.6914 | NPC269398 |
Remote Similarity | 0.6905 | NPC122590 |
Remote Similarity | 0.6903 | NPC136453 |
Remote Similarity | 0.6886 | NPC475168 |
Remote Similarity | 0.6886 | NPC7817 |
Remote Similarity | 0.6872 | NPC14849 |
Remote Similarity | 0.6867 | NPC169328 |
Remote Similarity | 0.6867 | NPC478039 |
Remote Similarity | 0.6859 | NPC105114 |
Remote Similarity | 0.6859 | NPC152850 |
Remote Similarity | 0.6859 | NPC71933 |
Remote Similarity | 0.6859 | NPC89923 |
Remote Similarity | 0.6859 | NPC239990 |
Remote Similarity | 0.6852 | NPC319645 |
Remote Similarity | 0.6848 | NPC262077 |
Remote Similarity | 0.6842 | NPC29285 |
Remote Similarity | 0.6842 | NPC63370 |
Remote Similarity | 0.6842 | NPC36836 |
Remote Similarity | 0.6839 | NPC474926 |
Remote Similarity | 0.6825 | NPC475559 |
Remote Similarity | 0.6825 | NPC302548 |
Remote Similarity | 0.6823 | NPC476874 |
Remote Similarity | 0.6821 | NPC310467 |
Remote Similarity | 0.6821 | NPC68650 |
Remote Similarity | 0.6807 | NPC225648 |
Remote Similarity | 0.6807 | NPC145113 |
Remote Similarity | 0.6807 | NPC329761 |
Remote Similarity | 0.679 | NPC476133 |
Remote Similarity | 0.679 | NPC92784 |
Remote Similarity | 0.679 | NPC470884 |
Remote Similarity | 0.679 | NPC98424 |
Remote Similarity | 0.679 | NPC178662 |
Remote Similarity | 0.6788 | NPC5620 |
Remote Similarity | 0.6782 | NPC35510 |
Remote Similarity | 0.6782 | NPC253667 |
Remote Similarity | 0.6776 | NPC245741 |
Remote Similarity | 0.6768 | NPC139326 |
Remote Similarity | 0.6766 | NPC105717 |
Remote Similarity | 0.6766 | NPC281049 |
Remote Similarity | 0.6765 | NPC470902 |
Remote Similarity | 0.6763 | NPC469902 |
Remote Similarity | 0.6761 | NPC472115 |
Remote Similarity | 0.6761 | NPC472114 |
Remote Similarity | 0.6757 | NPC474584 |
Remote Similarity | 0.6748 | NPC163392 |
Remote Similarity | 0.6748 | NPC239762 |
Remote Similarity | 0.6747 | NPC314186 |
Remote Similarity | 0.6746 | NPC300443 |
Remote Similarity | 0.6743 | NPC113056 |
Remote Similarity | 0.6743 | NPC138293 |
Remote Similarity | 0.6733 | NPC197470 |
Remote Similarity | 0.6731 | NPC47667 |
Remote Similarity | 0.6731 | NPC4974 |
Remote Similarity | 0.673 | NPC157311 |
Remote Similarity | 0.6728 | NPC471265 |
Remote Similarity | 0.6728 | NPC68865 |
Remote Similarity | 0.6728 | NPC471264 |
Remote Similarity | 0.6727 | NPC476978 |
Remote Similarity | 0.6727 | NPC52748 |
Remote Similarity | 0.6726 | NPC2501 |
Remote Similarity | 0.6723 | NPC470971 |
Remote Similarity | 0.672 | NPC316405 |
Remote Similarity | 0.6716 | NPC471197 |
Remote Similarity | 0.6708 | NPC253476 |
Remote Similarity | 0.6706 | NPC473341 |
Remote Similarity | 0.6705 | NPC104345 |
Remote Similarity | 0.6705 | NPC24617 |
Remote Similarity | 0.6704 | NPC177261 |
Remote Similarity | 0.6703 | NPC469896 |
Remote Similarity | 0.6687 | NPC246913 |
Remote Similarity | 0.6687 | NPC315266 |
Remote Similarity | 0.6687 | NPC8761 |
Remote Similarity | 0.6687 | NPC44805 |
Remote Similarity | 0.6686 | NPC471053 |
Remote Similarity | 0.6686 | NPC471051 |
Remote Similarity | 0.6686 | NPC471052 |
Remote Similarity | 0.6685 | NPC183662 |
Remote Similarity | 0.6685 | NPC15573 |
Remote Similarity | 0.6685 | NPC217372 |
Remote Similarity | 0.6684 | NPC473298 |
Remote Similarity | 0.6683 | NPC471198 |
Remote Similarity | 0.6667 | NPC471527 |
Remote Similarity | 0.6667 | NPC471821 |
Remote Similarity | 0.6667 | NPC477462 |
Remote Similarity | 0.6667 | NPC469901 |
Remote Similarity | 0.6667 | NPC471820 |
Remote Similarity | 0.6667 | NPC182131 |
Remote Similarity | 0.6667 | NPC114806 |
Remote Similarity | 0.665 | NPC54744 |
Remote Similarity | 0.6649 | NPC276430 |
Remote Similarity | 0.6649 | NPC307396 |
Remote Similarity | 0.6648 | NPC194671 |
Remote Similarity | 0.6648 | NPC269750 |
Remote Similarity | 0.6648 | NPC63931 |
Remote Similarity | 0.6648 | NPC283219 |
Remote Similarity | 0.6648 | NPC219336 |
Remote Similarity | 0.6646 | NPC307437 |
Remote Similarity | 0.6646 | NPC72473 |
Remote Similarity | 0.6646 | NPC58827 |
Remote Similarity | 0.6645 | NPC470545 |
Remote Similarity | 0.6627 | NPC129666 |
Remote Similarity | 0.6626 | NPC43755 |
Remote Similarity | 0.6623 | NPC477061 |
Remote Similarity | 0.6623 | NPC190663 |
Remote Similarity | 0.6623 | NPC45777 |
Remote Similarity | 0.6621 | NPC67043 |
Remote Similarity | 0.6613 | NPC94752 |
Remote Similarity | 0.6613 | NPC235684 |
Remote Similarity | 0.6612 | NPC475685 |
Remote Similarity | 0.6609 | NPC62104 |
Remote Similarity | 0.6609 | NPC1390 |
Remote Similarity | 0.6608 | NPC286551 |
Remote Similarity | 0.6607 | NPC135121 |
Remote Similarity | 0.6606 | NPC315051 |
Remote Similarity | 0.6604 | NPC473322 |
Remote Similarity | 0.6604 | NPC111428 |
Remote Similarity | 0.6601 | NPC470546 |
Remote Similarity | 0.6601 | NPC314992 |
Remote Similarity | 0.6601 | NPC237420 |
Remote Similarity | 0.6598 | NPC472330 |
Remote Similarity | 0.6598 | NPC472329 |
Remote Similarity | 0.6591 | NPC476231 |
Remote Similarity | 0.6591 | NPC289776 |
Remote Similarity | 0.6591 | NPC133470 |
Remote Similarity | 0.6591 | NPC472121 |
Remote Similarity | 0.6591 | NPC191863 |
Remote Similarity | 0.6587 | NPC477217 |
Remote Similarity | 0.6587 | NPC201244 |
Remote Similarity | 0.6585 | NPC77992 |
Remote Similarity | 0.6584 | NPC246079 |
Remote Similarity | 0.6579 | NPC470544 |
Remote Similarity | 0.6577 | NPC329011 |
Remote Similarity | 0.6575 | NPC279871 |
Remote Similarity | 0.6571 | NPC469243 |
Remote Similarity | 0.6566 | NPC468984 |
Remote Similarity | 0.6566 | NPC316202 |
Remote Similarity | 0.6566 | NPC197682 |
Remote Similarity | 0.6566 | NPC57976 |
Remote Similarity | 0.6564 | NPC193761 |
Remote Similarity | 0.6564 | NPC314835 |
Remote Similarity | 0.6564 | NPC173295 |
Remote Similarity | 0.6562 | NPC280807 |
Remote Similarity | 0.6562 | NPC325651 |
Remote Similarity | 0.6562 | NPC90967 |
Remote Similarity | 0.6562 | NPC194562 |
Remote Similarity | 0.6562 | NPC472245 |
Remote Similarity | 0.6561 | NPC222466 |
Remote Similarity | 0.6559 | NPC52262 |
Remote Similarity | 0.6559 | NPC259626 |
Remote Similarity | 0.6557 | NPC248041 |
Remote Similarity | 0.6557 | NPC126709 |
Remote Similarity | 0.6556 | NPC355 |
Remote Similarity | 0.6556 | NPC33742 |
Remote Similarity | 0.6552 | NPC15384 |
Remote Similarity | 0.6552 | NPC197743 |
Remote Similarity | 0.6552 | NPC244425 |
Remote Similarity | 0.6552 | NPC297145 |
TTD   | DIB006350 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 495.27 |
ALogP   | -3.7745 |
MLogP   | 3.66 |
XLogP   | 6.785 |
HDA   | 6 |
HBD   | 4 |
Rotatable Bonds   | 18 |
TPSA   | 120.25 |
RO5 Violation   | 2 |