Drug ID:   | NPD3538 |
Drug Name:   | ON-01500 series, Onconova |
Molecular Formula:   | C19H23NO6S |
Canonical SMILES:   | COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)N)OC |
Standard InCHI:   | InChI=1S/C19H23NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27(21,22)12-13-5-6-17(24-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+ |
Standard InCHIKey:   | KUTAVMCJCVADGZ-BQYQJAHWSA-N |
Max Developmental Stage:   | Suspended |
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 | 0.7651 | NPC204179 |
Intermediate Similarity | 0.747 | NPC306366 |
Intermediate Similarity | 0.7342 | NPC314113 |
Intermediate Similarity | 0.7051 | NPC313466 |
Remote Similarity | 0.6862 | NPC314948 |
Remote Similarity | 0.686 | NPC235628 |
Remote Similarity | 0.68 | NPC314861 |
Remote Similarity | 0.6779 | NPC464 |
Remote Similarity | 0.6779 | NPC185541 |
Remote Similarity | 0.6772 | NPC478049 |
Remote Similarity | 0.6763 | NPC231862 |
Remote Similarity | 0.676 | NPC473432 |
Remote Similarity | 0.6733 | NPC85292 |
Remote Similarity | 0.6733 | NPC54507 |
Remote Similarity | 0.6733 | NPC229147 |
Remote Similarity | 0.672 | NPC108847 |
Remote Similarity | 0.6712 | NPC82016 |
Remote Similarity | 0.6711 | NPC172253 |
Remote Similarity | 0.6711 | NPC59561 |
Remote Similarity | 0.6667 | NPC476462 |
Remote Similarity | 0.6647 | NPC150670 |
Remote Similarity | 0.6645 | NPC131118 |
Remote Similarity | 0.6644 | NPC245115 |
Remote Similarity | 0.6629 | NPC57105 |
Remote Similarity | 0.6623 | NPC203113 |
Remote Similarity | 0.6596 | NPC475411 |
Remote Similarity | 0.659 | NPC10875 |
Remote Similarity | 0.659 | NPC10730 |
Remote Similarity | 0.6587 | NPC260601 |
Remote Similarity | 0.6581 | NPC476633 |
Remote Similarity | 0.6575 | NPC35543 |
Remote Similarity | 0.6561 | NPC105513 |
Remote Similarity | 0.6556 | NPC73280 |
Remote Similarity | 0.6556 | NPC222982 |
Remote Similarity | 0.6554 | NPC2682 |
Remote Similarity | 0.6554 | NPC106141 |
Remote Similarity | 0.6541 | NPC291847 |
Remote Similarity | 0.6534 | NPC7393 |
Remote Similarity | 0.6524 | NPC219170 |
Remote Similarity | 0.6524 | NPC180253 |
Remote Similarity | 0.6516 | NPC102639 |
Remote Similarity | 0.6513 | NPC123948 |
Remote Similarity | 0.6509 | NPC473769 |
Remote Similarity | 0.6505 | NPC313886 |
Remote Similarity | 0.6505 | NPC276060 |
Remote Similarity | 0.6497 | NPC474160 |
Remote Similarity | 0.6497 | NPC211218 |
Remote Similarity | 0.6497 | NPC76465 |
Remote Similarity | 0.6497 | NPC38761 |
Remote Similarity | 0.6494 | NPC475961 |
Remote Similarity | 0.6494 | NPC254625 |
Remote Similarity | 0.649 | NPC180508 |
Remote Similarity | 0.649 | NPC228287 |
Remote Similarity | 0.6484 | NPC168153 |
Remote Similarity | 0.6474 | NPC294244 |
Remote Similarity | 0.6471 | NPC33270 |
Remote Similarity | 0.6471 | NPC69261 |
Remote Similarity | 0.6471 | NPC474933 |
Remote Similarity | 0.6471 | NPC323948 |
Remote Similarity | 0.6464 | NPC225381 |
Remote Similarity | 0.6456 | NPC294156 |
Remote Similarity | 0.6456 | NPC256015 |
Remote Similarity | 0.6453 | NPC40209 |
Remote Similarity | 0.6453 | NPC322283 |
Remote Similarity | 0.6443 | NPC226914 |
Remote Similarity | 0.6433 | NPC36016 |
Remote Similarity | 0.6433 | NPC100099 |
Remote Similarity | 0.6432 | NPC472163 |
Remote Similarity | 0.6424 | NPC126637 |
Remote Similarity | 0.6419 | NPC97811 |
Remote Similarity | 0.6415 | NPC265483 |
Remote Similarity | 0.6415 | NPC17809 |
Remote Similarity | 0.6415 | NPC299584 |
Remote Similarity | 0.6415 | NPC102540 |
Remote Similarity | 0.6415 | NPC188022 |
Remote Similarity | 0.6415 | NPC285040 |
Remote Similarity | 0.6415 | NPC82483 |
Remote Similarity | 0.6415 | NPC105925 |
Remote Similarity | 0.6415 | NPC103420 |
Remote Similarity | 0.6415 | NPC113495 |
Remote Similarity | 0.6412 | NPC110337 |
Remote Similarity | 0.641 | NPC472596 |
Remote Similarity | 0.6405 | NPC150624 |
Remote Similarity | 0.6405 | NPC141090 |
Remote Similarity | 0.6402 | NPC22928 |
Remote Similarity | 0.6392 | NPC315807 |
Remote Similarity | 0.6387 | NPC184302 |
Remote Similarity | 0.6387 | NPC295259 |
Remote Similarity | 0.6375 | NPC18924 |
Remote Similarity | 0.6375 | NPC103823 |
Remote Similarity | 0.6375 | NPC283049 |
Remote Similarity | 0.6375 | NPC26879 |
Remote Similarity | 0.6375 | NPC50315 |
Remote Similarity | 0.6375 | NPC230479 |
Remote Similarity | 0.6375 | NPC214406 |
Remote Similarity | 0.6375 | NPC28730 |
Remote Similarity | 0.6375 | NPC78974 |
Remote Similarity | 0.6375 | NPC244364 |
Remote Similarity | 0.6375 | NPC44748 |
Remote Similarity | 0.6375 | NPC276212 |
Remote Similarity | 0.6375 | NPC223136 |
Remote Similarity | 0.6369 | NPC75713 |
Remote Similarity | 0.6369 | NPC54972 |
Remote Similarity | 0.6369 | NPC477886 |
Remote Similarity | 0.6364 | NPC219070 |
Remote Similarity | 0.6364 | NPC123323 |
Remote Similarity | 0.6364 | NPC127894 |
Remote Similarity | 0.6364 | NPC15860 |
Remote Similarity | 0.6364 | NPC470759 |
Remote Similarity | 0.6359 | NPC9475 |
Remote Similarity | 0.6358 | NPC262641 |
Remote Similarity | 0.6358 | NPC280606 |
Remote Similarity | 0.6354 | NPC56887 |
Remote Similarity | 0.6354 | NPC223077 |
Remote Similarity | 0.6354 | NPC193853 |
Remote Similarity | 0.6352 | NPC159132 |
Remote Similarity | 0.6352 | NPC95733 |
Remote Similarity | 0.6352 | NPC134195 |
Remote Similarity | 0.6352 | NPC197351 |
Remote Similarity | 0.6352 | NPC62101 |
Remote Similarity | 0.6352 | NPC106914 |
Remote Similarity | 0.6352 | NPC270030 |
Remote Similarity | 0.6352 | NPC86502 |
Remote Similarity | 0.6352 | NPC246648 |
Remote Similarity | 0.6351 | NPC186469 |
Remote Similarity | 0.6347 | NPC472883 |
Remote Similarity | 0.6346 | NPC41801 |
Remote Similarity | 0.6343 | NPC114124 |
Remote Similarity | 0.6343 | NPC206372 |
Remote Similarity | 0.6343 | NPC203424 |
Remote Similarity | 0.634 | NPC808 |
Remote Similarity | 0.634 | NPC53906 |
Remote Similarity | 0.6335 | NPC82679 |
Remote Similarity | 0.6335 | NPC169474 |
Remote Similarity | 0.6335 | NPC473221 |
Remote Similarity | 0.6335 | NPC324112 |
Remote Similarity | 0.6335 | NPC236791 |
Remote Similarity | 0.6335 | NPC124452 |
Remote Similarity | 0.6335 | NPC242032 |
Remote Similarity | 0.6335 | NPC282000 |
Remote Similarity | 0.6335 | NPC246620 |
Remote Similarity | 0.6335 | NPC159968 |
Remote Similarity | 0.6335 | NPC293054 |
Remote Similarity | 0.6335 | NPC74817 |
Remote Similarity | 0.6333 | NPC303521 |
Remote Similarity | 0.6329 | NPC18128 |
Remote Similarity | 0.6329 | NPC261661 |
Remote Similarity | 0.6329 | NPC77789 |
Remote Similarity | 0.6327 | NPC42383 |
Remote Similarity | 0.6324 | NPC316161 |
Remote Similarity | 0.6323 | NPC74821 |
Remote Similarity | 0.6323 | NPC190514 |
Remote Similarity | 0.6319 | NPC204947 |
Remote Similarity | 0.6316 | NPC26524 |
Remote Similarity | 0.6312 | NPC105031 |
Remote Similarity | 0.6312 | NPC29477 |
Remote Similarity | 0.6312 | NPC60885 |
Remote Similarity | 0.6312 | NPC234400 |
Remote Similarity | 0.6307 | NPC112766 |
Remote Similarity | 0.6306 | NPC180006 |
Remote Similarity | 0.6306 | NPC166759 |
Remote Similarity | 0.6306 | NPC235190 |
Remote Similarity | 0.6306 | NPC163200 |
Remote Similarity | 0.6299 | NPC114064 |
Remote Similarity | 0.6298 | NPC209377 |
Remote Similarity | 0.6296 | NPC475017 |
Remote Similarity | 0.6296 | NPC474651 |
Remote Similarity | 0.6296 | NPC53986 |
Remote Similarity | 0.6296 | NPC474623 |
Remote Similarity | 0.6296 | NPC38664 |
Remote Similarity | 0.6296 | NPC31707 |
Remote Similarity | 0.6296 | NPC274717 |
Remote Similarity | 0.6296 | NPC222572 |
Remote Similarity | 0.6296 | NPC87224 |
Remote Similarity | 0.6291 | NPC296920 |
Remote Similarity | 0.6291 | NPC90520 |
Remote Similarity | 0.6289 | NPC136319 |
Remote Similarity | 0.6289 | NPC282496 |
Remote Similarity | 0.6289 | NPC95168 |
Remote Similarity | 0.6289 | NPC109675 |
Remote Similarity | 0.6289 | NPC233526 |
Remote Similarity | 0.6289 | NPC273772 |
Remote Similarity | 0.6282 | NPC15805 |
Remote Similarity | 0.6282 | NPC298796 |
Remote Similarity | 0.6282 | NPC308217 |
Remote Similarity | 0.6279 | NPC473934 |
Remote Similarity | 0.6277 | NPC469829 |
Remote Similarity | 0.6276 | NPC241263 |
Remote Similarity | 0.6275 | NPC22610 |
Remote Similarity | 0.6275 | NPC276737 |
Remote Similarity | 0.6273 | NPC170485 |
Remote Similarity | 0.6273 | NPC223953 |
Remote Similarity | 0.6273 | NPC82299 |
Remote Similarity | 0.627 | NPC315631 |
Remote Similarity | 0.6269 | NPC471825 |
Remote Similarity | 0.6258 | NPC211120 |
Remote Similarity | 0.6258 | NPC93962 |
Remote Similarity | 0.6258 | NPC471519 |
Remote Similarity | 0.6258 | NPC195466 |
Remote Similarity | 0.6258 | NPC244816 |
TTD   | DIB002285 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 393.12 |
ALogP   | -1.4239 |
MLogP   | 2.67 |
XLogP   | 2.278 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 13 |
TPSA   | 105.46 |
RO5 Violation   | 0 |