Drug ID:   | NPD4354 |
Drug Name:   | Amsacrine |
Molecular Formula:   | C21H19N3O3S |
Canonical SMILES:   | COc1cc(ccc1N=c1c2ccccc2[nH]c2c1cccc2)NS(=O)(=O)C |
Standard InCHI:   | InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) |
Standard InCHIKey:   | XCPGHVQEEXUHNC-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
High Similarity | 1.0 | NPC473432 |
Intermediate Similarity | 0.7558 | NPC26850 |
Intermediate Similarity | 0.7384 | NPC26872 |
Intermediate Similarity | 0.7191 | NPC118511 |
Intermediate Similarity | 0.7189 | NPC118776 |
Intermediate Similarity | 0.7179 | NPC470586 |
Intermediate Similarity | 0.7157 | NPC285558 |
Intermediate Similarity | 0.7143 | NPC242928 |
Intermediate Similarity | 0.7128 | NPC329747 |
Intermediate Similarity | 0.7122 | NPC473179 |
Intermediate Similarity | 0.7113 | NPC72211 |
Intermediate Similarity | 0.7112 | NPC84478 |
Intermediate Similarity | 0.7104 | NPC312872 |
Intermediate Similarity | 0.7097 | NPC474798 |
Intermediate Similarity | 0.7074 | NPC42591 |
Intermediate Similarity | 0.7072 | NPC1527 |
Intermediate Similarity | 0.7071 | NPC470930 |
Intermediate Similarity | 0.7065 | NPC199667 |
Intermediate Similarity | 0.7062 | NPC70956 |
Intermediate Similarity | 0.7062 | NPC243834 |
Intermediate Similarity | 0.7049 | NPC73280 |
Intermediate Similarity | 0.7039 | NPC177404 |
Intermediate Similarity | 0.7027 | NPC283152 |
Intermediate Similarity | 0.7015 | NPC473181 |
Intermediate Similarity | 0.701 | NPC70259 |
Intermediate Similarity | 0.7005 | NPC267423 |
Remote Similarity | 0.6995 | NPC473180 |
Remote Similarity | 0.6995 | NPC94157 |
Remote Similarity | 0.6963 | NPC110741 |
Remote Similarity | 0.6959 | NPC131017 |
Remote Similarity | 0.6959 | NPC205934 |
Remote Similarity | 0.6959 | NPC43787 |
Remote Similarity | 0.6947 | NPC204385 |
Remote Similarity | 0.6935 | NPC162484 |
Remote Similarity | 0.6931 | NPC62069 |
Remote Similarity | 0.6904 | NPC128823 |
Remote Similarity | 0.6897 | NPC167860 |
Remote Similarity | 0.6897 | NPC123976 |
Remote Similarity | 0.6887 | NPC473185 |
Remote Similarity | 0.6884 | NPC475085 |
Remote Similarity | 0.6884 | NPC475112 |
Remote Similarity | 0.6884 | NPC291535 |
Remote Similarity | 0.6882 | NPC288943 |
Remote Similarity | 0.6881 | NPC475910 |
Remote Similarity | 0.6862 | NPC222592 |
Remote Similarity | 0.6862 | NPC168486 |
Remote Similarity | 0.6859 | NPC314573 |
Remote Similarity | 0.685 | NPC223427 |
Remote Similarity | 0.6848 | NPC477888 |
Remote Similarity | 0.6834 | NPC111492 |
Remote Similarity | 0.6834 | NPC232727 |
Remote Similarity | 0.6834 | NPC476044 |
Remote Similarity | 0.6821 | NPC475190 |
Remote Similarity | 0.6809 | NPC472168 |
Remote Similarity | 0.68 | NPC66815 |
Remote Similarity | 0.6796 | NPC285635 |
Remote Similarity | 0.6796 | NPC469592 |
Remote Similarity | 0.6796 | NPC162530 |
Remote Similarity | 0.6796 | NPC471080 |
Remote Similarity | 0.6791 | NPC475253 |
Remote Similarity | 0.6789 | NPC176127 |
Remote Similarity | 0.6784 | NPC11017 |
Remote Similarity | 0.6784 | NPC315957 |
Remote Similarity | 0.6784 | NPC19872 |
Remote Similarity | 0.6782 | NPC476106 |
Remote Similarity | 0.6772 | NPC70092 |
Remote Similarity | 0.6769 | NPC280964 |
Remote Similarity | 0.6769 | NPC114335 |
Remote Similarity | 0.6769 | NPC141915 |
Remote Similarity | 0.6766 | NPC476138 |
Remote Similarity | 0.6766 | NPC245816 |
Remote Similarity | 0.6765 | NPC209769 |
Remote Similarity | 0.6765 | NPC201697 |
Remote Similarity | 0.6762 | NPC132642 |
Remote Similarity | 0.6749 | NPC193777 |
Remote Similarity | 0.6748 | NPC26679 |
Remote Similarity | 0.6737 | NPC206201 |
Remote Similarity | 0.6736 | NPC66083 |
Remote Similarity | 0.6728 | NPC473182 |
Remote Similarity | 0.6716 | NPC199277 |
Remote Similarity | 0.6716 | NPC135887 |
Remote Similarity | 0.6716 | NPC470931 |
Remote Similarity | 0.6714 | NPC193267 |
Remote Similarity | 0.6714 | NPC213530 |
Remote Similarity | 0.67 | NPC329793 |
Remote Similarity | 0.6685 | NPC299582 |
Remote Similarity | 0.6683 | NPC185782 |
Remote Similarity | 0.6682 | NPC469554 |
Remote Similarity | 0.6682 | NPC101543 |
Remote Similarity | 0.6667 | NPC285941 |
Remote Similarity | 0.6667 | NPC13880 |
Remote Similarity | 0.6667 | NPC469594 |
Remote Similarity | 0.6667 | NPC473041 |
Remote Similarity | 0.6651 | NPC477532 |
Remote Similarity | 0.6651 | NPC148183 |
Remote Similarity | 0.6651 | NPC152768 |
Remote Similarity | 0.665 | NPC241263 |
Remote Similarity | 0.665 | NPC18487 |
Remote Similarity | 0.6636 | NPC473183 |
Remote Similarity | 0.6635 | NPC208084 |
Remote Similarity | 0.6634 | NPC52801 |
Remote Similarity | 0.6633 | NPC267928 |
Remote Similarity | 0.6631 | NPC258773 |
Remote Similarity | 0.6621 | NPC473184 |
Remote Similarity | 0.662 | NPC314954 |
Remote Similarity | 0.6619 | NPC305984 |
Remote Similarity | 0.6617 | NPC121772 |
Remote Similarity | 0.6615 | NPC477186 |
Remote Similarity | 0.6605 | NPC202503 |
Remote Similarity | 0.6604 | NPC477533 |
Remote Similarity | 0.6602 | NPC469589 |
Remote Similarity | 0.6601 | NPC475774 |
Remote Similarity | 0.6596 | NPC474409 |
Remote Similarity | 0.6587 | NPC48353 |
Remote Similarity | 0.6585 | NPC4687 |
Remote Similarity | 0.6585 | NPC249583 |
Remote Similarity | 0.6582 | NPC474059 |
Remote Similarity | 0.6571 | NPC170114 |
Remote Similarity | 0.657 | NPC471304 |
Remote Similarity | 0.6556 | NPC219383 |
Remote Similarity | 0.655 | NPC314948 |
Remote Similarity | 0.6546 | NPC94943 |
Remote Similarity | 0.6538 | NPC10730 |
Remote Similarity | 0.6538 | NPC10875 |
Remote Similarity | 0.6538 | NPC187501 |
Remote Similarity | 0.6538 | NPC208284 |
Remote Similarity | 0.6538 | NPC315257 |
Remote Similarity | 0.6537 | NPC304183 |
Remote Similarity | 0.6535 | NPC176538 |
Remote Similarity | 0.6533 | NPC230313 |
Remote Similarity | 0.653 | NPC49547 |
Remote Similarity | 0.6528 | NPC470018 |
Remote Similarity | 0.6524 | NPC470549 |
Remote Similarity | 0.6515 | NPC195268 |
Remote Similarity | 0.6515 | NPC133140 |
Remote Similarity | 0.651 | NPC478032 |
Remote Similarity | 0.6507 | NPC264176 |
Remote Similarity | 0.6505 | NPC24954 |
Remote Similarity | 0.6498 | NPC74575 |
Remote Similarity | 0.6497 | NPC226914 |
Remote Similarity | 0.6497 | NPC76748 |
Remote Similarity | 0.6495 | NPC310118 |
Remote Similarity | 0.6495 | NPC190007 |
Remote Similarity | 0.6493 | NPC8022 |
Remote Similarity | 0.6493 | NPC470799 |
Remote Similarity | 0.649 | NPC11464 |
Remote Similarity | 0.649 | NPC219664 |
Remote Similarity | 0.6488 | NPC36229 |
Remote Similarity | 0.6488 | NPC473422 |
Remote Similarity | 0.6488 | NPC164374 |
Remote Similarity | 0.6488 | NPC137929 |
Remote Similarity | 0.6488 | NPC476581 |
Remote Similarity | 0.6488 | NPC16452 |
Remote Similarity | 0.6482 | NPC307963 |
Remote Similarity | 0.6482 | NPC279401 |
Remote Similarity | 0.6482 | NPC79293 |
Remote Similarity | 0.6481 | NPC21638 |
Remote Similarity | 0.648 | NPC469830 |
Remote Similarity | 0.6479 | NPC17565 |
Remote Similarity | 0.6477 | NPC190461 |
Remote Similarity | 0.6476 | NPC39500 |
Remote Similarity | 0.6476 | NPC476287 |
Remote Similarity | 0.6476 | NPC478074 |
Remote Similarity | 0.6471 | NPC295898 |
Remote Similarity | 0.6468 | NPC252251 |
Remote Similarity | 0.6468 | NPC471762 |
Remote Similarity | 0.6468 | NPC66777 |
Remote Similarity | 0.6468 | NPC478049 |
Remote Similarity | 0.6465 | NPC92111 |
Remote Similarity | 0.6465 | NPC22476 |
Remote Similarity | 0.6459 | NPC87413 |
Remote Similarity | 0.6458 | NPC72980 |
Remote Similarity | 0.6456 | NPC472111 |
Remote Similarity | 0.6455 | NPC473186 |
Remote Similarity | 0.6452 | NPC200888 |
Remote Similarity | 0.6449 | NPC225279 |
Remote Similarity | 0.6447 | NPC296527 |
Remote Similarity | 0.6443 | NPC212535 |
Remote Similarity | 0.6443 | NPC98197 |
Remote Similarity | 0.6442 | NPC174672 |
Remote Similarity | 0.6442 | NPC174758 |
Remote Similarity | 0.644 | NPC168153 |
Remote Similarity | 0.6436 | NPC100863 |
Remote Similarity | 0.6432 | NPC96321 |
Remote Similarity | 0.6432 | NPC303658 |
Remote Similarity | 0.6429 | NPC33902 |
Remote Similarity | 0.6429 | NPC310211 |
Remote Similarity | 0.6429 | NPC276674 |
Remote Similarity | 0.6429 | NPC203168 |
Remote Similarity | 0.6429 | NPC308137 |
Remote Similarity | 0.6425 | NPC287588 |
Remote Similarity | 0.6422 | NPC257851 |
Remote Similarity | 0.6422 | NPC31930 |
Remote Similarity | 0.6419 | NPC198503 |
Remote Similarity | 0.6414 | NPC473569 |
Remote Similarity | 0.641 | NPC179704 |
Remote Similarity | 0.641 | NPC320394 |
Remote Similarity | 0.6409 | NPC477531 |
Remote Similarity | 0.6406 | NPC179287 |
Remote Similarity | 0.6404 | NPC476578 |
Molecular Weight   | 393.11 |
ALogP   | -1.412 |
MLogP   | 3 |
XLogP   | 4.948 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 88.17 |
RO5 Violation   | 0 |