Drug ID:   | NPD5530 |
Drug Name:   | MLN-576 |
Molecular Formula:   | C23H24N4O2 |
Canonical SMILES:   | COc1cccc2c1ccc1c2nc2c(n1)cccc2C(=N[C@@H](CN(C)C)C)O |
Standard InCHI:   | InChI=1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/t14-/m1/s1 |
Standard InCHIKey:   | ACAXGYADTLFREX-CQSZACIVSA-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 | 0.8191 | NPC223427 |
Intermediate Similarity | 0.8144 | NPC280964 |
Intermediate Similarity | 0.8144 | NPC114335 |
Intermediate Similarity | 0.8144 | NPC141915 |
Intermediate Similarity | 0.8109 | NPC472111 |
Intermediate Similarity | 0.804 | NPC315957 |
Intermediate Similarity | 0.801 | NPC478074 |
Intermediate Similarity | 0.798 | NPC474188 |
Intermediate Similarity | 0.798 | NPC193777 |
Intermediate Similarity | 0.7961 | NPC112206 |
Intermediate Similarity | 0.7961 | NPC202605 |
Intermediate Similarity | 0.7941 | NPC470931 |
Intermediate Similarity | 0.7934 | NPC227908 |
Intermediate Similarity | 0.7882 | NPC16452 |
Intermediate Similarity | 0.7882 | NPC36229 |
Intermediate Similarity | 0.7882 | NPC476581 |
Intermediate Similarity | 0.7877 | NPC280272 |
Intermediate Similarity | 0.7867 | NPC86078 |
Intermediate Similarity | 0.7826 | NPC208284 |
Intermediate Similarity | 0.782 | NPC213530 |
Intermediate Similarity | 0.782 | NPC193267 |
Intermediate Similarity | 0.7816 | NPC469589 |
Intermediate Similarity | 0.7808 | NPC295228 |
Intermediate Similarity | 0.7788 | NPC48353 |
Intermediate Similarity | 0.7772 | NPC26850 |
Intermediate Similarity | 0.7736 | NPC17565 |
Intermediate Similarity | 0.7734 | NPC31930 |
Intermediate Similarity | 0.7731 | NPC473185 |
Intermediate Similarity | 0.7723 | NPC4071 |
Intermediate Similarity | 0.7723 | NPC476582 |
Intermediate Similarity | 0.7723 | NPC476578 |
Intermediate Similarity | 0.7711 | NPC70956 |
Intermediate Similarity | 0.7711 | NPC243834 |
Intermediate Similarity | 0.771 | NPC118121 |
Intermediate Similarity | 0.7707 | NPC165349 |
Intermediate Similarity | 0.7707 | NPC274291 |
Intermediate Similarity | 0.7707 | NPC264166 |
Intermediate Similarity | 0.7707 | NPC329708 |
Intermediate Similarity | 0.7707 | NPC137929 |
Intermediate Similarity | 0.7707 | NPC47059 |
Intermediate Similarity | 0.7707 | NPC118832 |
Intermediate Similarity | 0.7707 | NPC164374 |
Intermediate Similarity | 0.7707 | NPC475070 |
Intermediate Similarity | 0.7704 | NPC314573 |
Intermediate Similarity | 0.77 | NPC132642 |
Intermediate Similarity | 0.7696 | NPC252251 |
Intermediate Similarity | 0.7696 | NPC312872 |
Intermediate Similarity | 0.7689 | NPC100079 |
Intermediate Similarity | 0.7689 | NPC23614 |
Intermediate Similarity | 0.7688 | NPC133140 |
Intermediate Similarity | 0.7688 | NPC195268 |
Intermediate Similarity | 0.7685 | NPC329793 |
Intermediate Similarity | 0.7685 | NPC249040 |
Intermediate Similarity | 0.7685 | NPC11017 |
Intermediate Similarity | 0.7685 | NPC176538 |
Intermediate Similarity | 0.7681 | NPC82548 |
Intermediate Similarity | 0.767 | NPC304183 |
Intermediate Similarity | 0.7667 | NPC471080 |
Intermediate Similarity | 0.7667 | NPC469592 |
Intermediate Similarity | 0.7665 | NPC66083 |
Intermediate Similarity | 0.765 | NPC470126 |
Intermediate Similarity | 0.7644 | NPC174672 |
Intermediate Similarity | 0.7644 | NPC201697 |
Intermediate Similarity | 0.763 | NPC235076 |
Intermediate Similarity | 0.7628 | NPC122463 |
Intermediate Similarity | 0.7626 | NPC477531 |
Intermediate Similarity | 0.7626 | NPC246700 |
Intermediate Similarity | 0.7619 | NPC94157 |
Intermediate Similarity | 0.7619 | NPC294620 |
Intermediate Similarity | 0.7619 | NPC53069 |
Intermediate Similarity | 0.7619 | NPC473180 |
Intermediate Similarity | 0.7619 | NPC296482 |
Intermediate Similarity | 0.7619 | NPC202768 |
Intermediate Similarity | 0.7619 | NPC251160 |
Intermediate Similarity | 0.7617 | NPC283152 |
Intermediate Similarity | 0.7615 | NPC253580 |
Intermediate Similarity | 0.7609 | NPC26872 |
Intermediate Similarity | 0.7608 | NPC167860 |
Intermediate Similarity | 0.7608 | NPC123976 |
Intermediate Similarity | 0.7606 | NPC204446 |
Intermediate Similarity | 0.7598 | NPC329747 |
Intermediate Similarity | 0.7596 | NPC475910 |
Intermediate Similarity | 0.7594 | NPC285635 |
Intermediate Similarity | 0.7593 | NPC65277 |
Intermediate Similarity | 0.7585 | NPC475841 |
Intermediate Similarity | 0.7585 | NPC474145 |
Intermediate Similarity | 0.7583 | NPC149471 |
Intermediate Similarity | 0.7583 | NPC271215 |
Intermediate Similarity | 0.7581 | NPC310118 |
Intermediate Similarity | 0.758 | NPC209174 |
Intermediate Similarity | 0.7573 | NPC469440 |
Intermediate Similarity | 0.7573 | NPC475774 |
Intermediate Similarity | 0.757 | NPC473179 |
Intermediate Similarity | 0.757 | NPC46451 |
Intermediate Similarity | 0.7563 | NPC42591 |
Intermediate Similarity | 0.7561 | NPC470586 |
Intermediate Similarity | 0.7553 | NPC177404 |
Intermediate Similarity | 0.7545 | NPC201508 |
Intermediate Similarity | 0.7538 | NPC110741 |
Intermediate Similarity | 0.7537 | NPC153042 |
Intermediate Similarity | 0.7536 | NPC472098 |
Intermediate Similarity | 0.7525 | NPC61350 |
Intermediate Similarity | 0.7525 | NPC276674 |
Intermediate Similarity | 0.7525 | NPC33902 |
Intermediate Similarity | 0.7525 | NPC131017 |
Intermediate Similarity | 0.7524 | NPC199667 |
Intermediate Similarity | 0.7524 | NPC5145 |
Intermediate Similarity | 0.7524 | NPC475112 |
Intermediate Similarity | 0.7524 | NPC475085 |
Intermediate Similarity | 0.7524 | NPC471304 |
Intermediate Similarity | 0.7524 | NPC290689 |
Intermediate Similarity | 0.7524 | NPC188420 |
Intermediate Similarity | 0.7524 | NPC291535 |
Intermediate Similarity | 0.7523 | NPC173080 |
Intermediate Similarity | 0.7523 | NPC469594 |
Intermediate Similarity | 0.7523 | NPC200888 |
Intermediate Similarity | 0.7512 | NPC234197 |
Intermediate Similarity | 0.7488 | NPC162484 |
Intermediate Similarity | 0.7477 | NPC304926 |
Intermediate Similarity | 0.7477 | NPC473182 |
Intermediate Similarity | 0.7477 | NPC96584 |
Intermediate Similarity | 0.7477 | NPC98371 |
Intermediate Similarity | 0.7477 | NPC255800 |
Intermediate Similarity | 0.7477 | NPC476041 |
Intermediate Similarity | 0.7477 | NPC313884 |
Intermediate Similarity | 0.7476 | NPC232727 |
Intermediate Similarity | 0.7476 | NPC174758 |
Intermediate Similarity | 0.7476 | NPC473181 |
Intermediate Similarity | 0.7476 | NPC267423 |
Intermediate Similarity | 0.7474 | NPC288943 |
Intermediate Similarity | 0.7464 | NPC313189 |
Intermediate Similarity | 0.7463 | NPC287437 |
Intermediate Similarity | 0.7463 | NPC469390 |
Intermediate Similarity | 0.7462 | NPC176127 |
Intermediate Similarity | 0.7455 | NPC473183 |
Intermediate Similarity | 0.7455 | NPC314954 |
Intermediate Similarity | 0.7454 | NPC174049 |
Intermediate Similarity | 0.7453 | NPC96405 |
Intermediate Similarity | 0.7453 | NPC171409 |
Intermediate Similarity | 0.7452 | NPC285558 |
Intermediate Similarity | 0.7451 | NPC267928 |
Intermediate Similarity | 0.7451 | NPC224928 |
Intermediate Similarity | 0.745 | NPC128751 |
Intermediate Similarity | 0.7446 | NPC288445 |
Intermediate Similarity | 0.7443 | NPC202503 |
Intermediate Similarity | 0.7441 | NPC470020 |
Intermediate Similarity | 0.7437 | NPC204385 |
Intermediate Similarity | 0.7436 | NPC285941 |
Intermediate Similarity | 0.7434 | NPC477066 |
Intermediate Similarity | 0.7432 | NPC469554 |
Intermediate Similarity | 0.743 | NPC8022 |
Intermediate Similarity | 0.743 | NPC470799 |
Intermediate Similarity | 0.7427 | NPC477019 |
Intermediate Similarity | 0.7424 | NPC62069 |
Intermediate Similarity | 0.7421 | NPC118511 |
Intermediate Similarity | 0.7419 | NPC477532 |
Intermediate Similarity | 0.7416 | NPC476106 |
Intermediate Similarity | 0.7415 | NPC72211 |
Intermediate Similarity | 0.7413 | NPC106833 |
Intermediate Similarity | 0.7413 | NPC469497 |
Intermediate Similarity | 0.7411 | NPC118776 |
Intermediate Similarity | 0.7409 | NPC258773 |
Intermediate Similarity | 0.7409 | NPC110151 |
Intermediate Similarity | 0.7404 | NPC245816 |
Intermediate Similarity | 0.7404 | NPC476138 |
Intermediate Similarity | 0.7401 | NPC478081 |
Intermediate Similarity | 0.7393 | NPC476116 |
Intermediate Similarity | 0.7389 | NPC307963 |
Intermediate Similarity | 0.7379 | NPC128823 |
Intermediate Similarity | 0.7376 | NPC476997 |
Intermediate Similarity | 0.7373 | NPC472099 |
Intermediate Similarity | 0.7373 | NPC128115 |
Intermediate Similarity | 0.7373 | NPC477533 |
Intermediate Similarity | 0.7371 | NPC264176 |
Intermediate Similarity | 0.7371 | NPC26679 |
Intermediate Similarity | 0.7366 | NPC473184 |
Intermediate Similarity | 0.7364 | NPC470018 |
Intermediate Similarity | 0.7364 | NPC214980 |
Intermediate Similarity | 0.7363 | NPC320088 |
Intermediate Similarity | 0.7361 | NPC96321 |
Intermediate Similarity | 0.7361 | NPC473822 |
Intermediate Similarity | 0.736 | NPC478032 |
Intermediate Similarity | 0.7356 | NPC211813 |
Intermediate Similarity | 0.7354 | NPC101543 |
Intermediate Similarity | 0.7353 | NPC195314 |
Intermediate Similarity | 0.7352 | NPC322482 |
Intermediate Similarity | 0.7349 | NPC148183 |
Intermediate Similarity | 0.7349 | NPC152768 |
Intermediate Similarity | 0.7345 | NPC30540 |
Intermediate Similarity | 0.7342 | NPC476996 |
Intermediate Similarity | 0.7342 | NPC476998 |
Intermediate Similarity | 0.7336 | NPC208522 |
Intermediate Similarity | 0.7333 | NPC470164 |
Intermediate Similarity | 0.7333 | NPC323345 |
Intermediate Similarity | 0.733 | NPC74575 |
Intermediate Similarity | 0.7325 | NPC478082 |
Intermediate Similarity | 0.7325 | NPC473540 |
Intermediate Similarity | 0.7325 | NPC477067 |
Intermediate Similarity | 0.7323 | NPC206201 |
Intermediate Similarity | 0.7321 | NPC200836 |
TTD   | DIB012646 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 388.19 |
ALogP   | -0.0152 |
MLogP   | 3.33 |
XLogP   | 4.02 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 70.84 |
RO5 Violation   | 0 |