Drug ID:   | NPD2479 |
Drug Name:   | Pixantrone Dimaleate |
Molecular Formula:   | C17H19N5O2.2C4H4O4 |
Canonical SMILES:   | OC(=O)/C=CC(=O)O.OC(=O)/C=CC(=O)O.NCCNc1ccc(c2c1C(=O)c1cnccc1C2=O)NCCN |
Standard InCHI:   | InChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
Standard InCHIKey:   | SVAGFBGXEWPNJC-SPIKMXEPSA-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 | 0.8462 | NPC70949 |
Intermediate Similarity | 0.8242 | NPC70406 |
Intermediate Similarity | 0.8171 | NPC105811 |
Intermediate Similarity | 0.8146 | NPC467063 |
Intermediate Similarity | 0.8132 | NPC216550 |
Intermediate Similarity | 0.8054 | NPC167710 |
Intermediate Similarity | 0.8045 | NPC477003 |
Intermediate Similarity | 0.8033 | NPC272458 |
Intermediate Similarity | 0.7989 | NPC326422 |
Intermediate Similarity | 0.7976 | NPC251391 |
Intermediate Similarity | 0.7966 | NPC284775 |
Intermediate Similarity | 0.7965 | NPC265100 |
Intermediate Similarity | 0.7955 | NPC293216 |
Intermediate Similarity | 0.7941 | NPC213914 |
Intermediate Similarity | 0.7939 | NPC467188 |
Intermediate Similarity | 0.7904 | NPC123906 |
Intermediate Similarity | 0.7895 | NPC317701 |
Intermediate Similarity | 0.788 | NPC476460 |
Intermediate Similarity | 0.7865 | NPC237188 |
Intermediate Similarity | 0.7833 | NPC191415 |
Intermediate Similarity | 0.7824 | NPC229055 |
Intermediate Similarity | 0.7807 | NPC128244 |
Intermediate Similarity | 0.7796 | NPC304203 |
Intermediate Similarity | 0.7778 | NPC74357 |
Intermediate Similarity | 0.7751 | NPC313889 |
Intermediate Similarity | 0.7735 | NPC470677 |
Intermediate Similarity | 0.7725 | NPC34837 |
Intermediate Similarity | 0.7719 | NPC209362 |
Intermediate Similarity | 0.7714 | NPC42372 |
Intermediate Similarity | 0.7692 | NPC470205 |
Intermediate Similarity | 0.768 | NPC73994 |
Intermediate Similarity | 0.7634 | NPC324091 |
Intermediate Similarity | 0.7609 | NPC133003 |
Intermediate Similarity | 0.7596 | NPC102755 |
Intermediate Similarity | 0.7586 | NPC80681 |
Intermediate Similarity | 0.7582 | NPC477042 |
Intermediate Similarity | 0.7569 | NPC83774 |
Intermediate Similarity | 0.7569 | NPC157583 |
Intermediate Similarity | 0.7556 | NPC469529 |
Intermediate Similarity | 0.7553 | NPC47190 |
Intermediate Similarity | 0.75 | NPC477004 |
Intermediate Similarity | 0.75 | NPC242116 |
Intermediate Similarity | 0.7487 | NPC103119 |
Intermediate Similarity | 0.7486 | NPC61011 |
Intermediate Similarity | 0.7486 | NPC474492 |
Intermediate Similarity | 0.7419 | NPC308931 |
Intermediate Similarity | 0.7419 | NPC99939 |
Intermediate Similarity | 0.7416 | NPC115232 |
Intermediate Similarity | 0.7416 | NPC233380 |
Intermediate Similarity | 0.7403 | NPC252572 |
Intermediate Similarity | 0.7386 | NPC56765 |
Intermediate Similarity | 0.7382 | NPC202812 |
Intermediate Similarity | 0.7374 | NPC114637 |
Intermediate Similarity | 0.7366 | NPC46895 |
Intermediate Similarity | 0.736 | NPC21174 |
Intermediate Similarity | 0.736 | NPC271797 |
Intermediate Similarity | 0.7354 | NPC154339 |
Intermediate Similarity | 0.7345 | NPC100104 |
Intermediate Similarity | 0.7345 | NPC470680 |
Intermediate Similarity | 0.7322 | NPC151635 |
Intermediate Similarity | 0.732 | NPC237414 |
Intermediate Similarity | 0.7302 | NPC255909 |
Intermediate Similarity | 0.7297 | NPC471997 |
Intermediate Similarity | 0.7292 | NPC157828 |
Intermediate Similarity | 0.7292 | NPC195239 |
Intermediate Similarity | 0.7287 | NPC17273 |
Intermediate Similarity | 0.7287 | NPC141612 |
Intermediate Similarity | 0.7287 | NPC135601 |
Intermediate Similarity | 0.7273 | NPC21429 |
Intermediate Similarity | 0.7256 | NPC282398 |
Intermediate Similarity | 0.7254 | NPC79356 |
Intermediate Similarity | 0.7254 | NPC102592 |
Intermediate Similarity | 0.7254 | NPC11445 |
Intermediate Similarity | 0.724 | NPC267343 |
Intermediate Similarity | 0.7232 | NPC286427 |
Intermediate Similarity | 0.7216 | NPC227582 |
Intermediate Similarity | 0.72 | NPC470679 |
Intermediate Similarity | 0.72 | NPC217021 |
Intermediate Similarity | 0.72 | NPC116555 |
Intermediate Similarity | 0.7194 | NPC121327 |
Intermediate Similarity | 0.7191 | NPC206819 |
Intermediate Similarity | 0.7191 | NPC41257 |
Intermediate Similarity | 0.7191 | NPC318065 |
Intermediate Similarity | 0.7182 | NPC56233 |
Intermediate Similarity | 0.7181 | NPC110158 |
Intermediate Similarity | 0.7179 | NPC474916 |
Intermediate Similarity | 0.7178 | NPC72956 |
Intermediate Similarity | 0.7174 | NPC139763 |
Intermediate Similarity | 0.716 | NPC169433 |
Intermediate Similarity | 0.7158 | NPC278434 |
Intermediate Similarity | 0.7151 | NPC44773 |
Intermediate Similarity | 0.7151 | NPC213468 |
Intermediate Similarity | 0.7151 | NPC215584 |
Intermediate Similarity | 0.7151 | NPC11126 |
Intermediate Similarity | 0.7143 | NPC6865 |
Intermediate Similarity | 0.7143 | NPC473218 |
Intermediate Similarity | 0.7143 | NPC470702 |
Intermediate Similarity | 0.7143 | NPC103361 |
Intermediate Similarity | 0.7143 | NPC473878 |
Intermediate Similarity | 0.7143 | NPC153980 |
Intermediate Similarity | 0.7143 | NPC81535 |
Intermediate Similarity | 0.7143 | NPC74413 |
Intermediate Similarity | 0.7136 | NPC49547 |
Intermediate Similarity | 0.7136 | NPC88115 |
Intermediate Similarity | 0.7135 | NPC138370 |
Intermediate Similarity | 0.7129 | NPC229893 |
Intermediate Similarity | 0.7128 | NPC117027 |
Intermediate Similarity | 0.7113 | NPC135950 |
Intermediate Similarity | 0.7112 | NPC88110 |
Intermediate Similarity | 0.7111 | NPC214106 |
Intermediate Similarity | 0.7108 | NPC470703 |
Intermediate Similarity | 0.7107 | NPC252338 |
Intermediate Similarity | 0.7104 | NPC471943 |
Intermediate Similarity | 0.7104 | NPC194411 |
Intermediate Similarity | 0.71 | NPC472064 |
Intermediate Similarity | 0.709 | NPC228835 |
Intermediate Similarity | 0.7087 | NPC27041 |
Intermediate Similarity | 0.7087 | NPC469727 |
Intermediate Similarity | 0.7072 | NPC478184 |
Intermediate Similarity | 0.7072 | NPC274981 |
Intermediate Similarity | 0.7072 | NPC478182 |
Intermediate Similarity | 0.7072 | NPC90723 |
Intermediate Similarity | 0.7065 | NPC262338 |
Intermediate Similarity | 0.7062 | NPC325903 |
Intermediate Similarity | 0.7059 | NPC471193 |
Intermediate Similarity | 0.7059 | NPC55772 |
Intermediate Similarity | 0.7059 | NPC471194 |
Intermediate Similarity | 0.7039 | NPC471192 |
Intermediate Similarity | 0.7035 | NPC472062 |
Intermediate Similarity | 0.7035 | NPC106757 |
Intermediate Similarity | 0.7035 | NPC472063 |
Intermediate Similarity | 0.7035 | NPC472069 |
Intermediate Similarity | 0.7035 | NPC260900 |
Intermediate Similarity | 0.7035 | NPC143977 |
Intermediate Similarity | 0.7033 | NPC71132 |
Intermediate Similarity | 0.703 | NPC471589 |
Intermediate Similarity | 0.7028 | NPC74575 |
Intermediate Similarity | 0.7019 | NPC268534 |
Intermediate Similarity | 0.7016 | NPC62749 |
Intermediate Similarity | 0.7015 | NPC472065 |
Intermediate Similarity | 0.7005 | NPC477044 |
Intermediate Similarity | 0.7005 | NPC68354 |
Intermediate Similarity | 0.7005 | NPC477041 |
Intermediate Similarity | 0.7005 | NPC267811 |
Intermediate Similarity | 0.7 | NPC314102 |
Intermediate Similarity | 0.7 | NPC98715 |
Intermediate Similarity | 0.7 | NPC251722 |
Intermediate Similarity | 0.7 | NPC293487 |
Remote Similarity | 0.6994 | NPC136002 |
Remote Similarity | 0.699 | NPC472116 |
Remote Similarity | 0.6989 | NPC37423 |
Remote Similarity | 0.6989 | NPC275305 |
Remote Similarity | 0.6983 | NPC51054 |
Remote Similarity | 0.6979 | NPC17059 |
Remote Similarity | 0.697 | NPC284338 |
Remote Similarity | 0.6968 | NPC176199 |
Remote Similarity | 0.6968 | NPC215795 |
Remote Similarity | 0.6957 | NPC78020 |
Remote Similarity | 0.6952 | NPC471743 |
Remote Similarity | 0.6949 | NPC471655 |
Remote Similarity | 0.6947 | NPC243058 |
Remote Similarity | 0.6944 | NPC76982 |
Remote Similarity | 0.6943 | NPC473666 |
Remote Similarity | 0.6943 | NPC321708 |
Remote Similarity | 0.6935 | NPC161861 |
Remote Similarity | 0.6932 | NPC469811 |
Remote Similarity | 0.6927 | NPC94752 |
Remote Similarity | 0.6915 | NPC145885 |
Remote Similarity | 0.6915 | NPC84827 |
Remote Similarity | 0.6915 | NPC111275 |
Remote Similarity | 0.6915 | NPC14113 |
Remote Similarity | 0.6914 | NPC314372 |
Remote Similarity | 0.6912 | NPC271862 |
Remote Similarity | 0.6911 | NPC203635 |
Remote Similarity | 0.6907 | NPC95783 |
Remote Similarity | 0.6902 | NPC478183 |
Remote Similarity | 0.6901 | NPC470018 |
Remote Similarity | 0.6898 | NPC149155 |
Remote Similarity | 0.6898 | NPC203468 |
Remote Similarity | 0.6898 | NPC110500 |
Remote Similarity | 0.6897 | NPC225821 |
Remote Similarity | 0.6897 | NPC46225 |
Remote Similarity | 0.6897 | NPC190296 |
Remote Similarity | 0.6893 | NPC321911 |
Remote Similarity | 0.6892 | NPC208522 |
Remote Similarity | 0.6884 | NPC220797 |
Remote Similarity | 0.6884 | NPC475914 |
Remote Similarity | 0.6884 | NPC474318 |
Remote Similarity | 0.6884 | NPC201266 |
Remote Similarity | 0.6884 | NPC268744 |
Remote Similarity | 0.6884 | NPC477045 |
Remote Similarity | 0.6884 | NPC153123 |
Remote Similarity | 0.6882 | NPC201634 |
Remote Similarity | 0.6879 | NPC469784 |
Remote Similarity | 0.6879 | NPC469780 |
Remote Similarity | 0.6879 | NPC469767 |
Remote Similarity | 0.6879 | NPC469768 |
Remote Similarity | 0.6879 | NPC469779 |
Remote Similarity | 0.6879 | NPC469783 |
Remote Similarity | 0.6879 | NPC469761 |
Molecular Weight   | 325.15 |
ALogP   | -2.8218 |
MLogP   | 2.56 |
XLogP   | -0.998 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 8 |
TPSA   | 123.13 |
RO5 Violation   | 0 |