Drug ID:   | NPD7508 |
Drug Name:   | BMS-182193 |
Molecular Formula:   | C30H45N3O6 |
Canonical SMILES:   | O[C@@H]([C@H](Cc1ccccc1)N=C(OC(C)(C)C)O)CNC[C@H]([C@H](Cc1ccccc1)N=C(OC(C)(C)C)O)O |
Standard InCHI:   | InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1 |
Standard InCHIKey:   | KKRYDPVDJYCEER-QEGGNFSNSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.7807 | NPC194390 |
Intermediate Similarity | 0.7807 | NPC304761 |
Intermediate Similarity | 0.7807 | NPC113326 |
Intermediate Similarity | 0.7807 | NPC226778 |
Intermediate Similarity | 0.7807 | NPC224610 |
Intermediate Similarity | 0.7807 | NPC150254 |
Intermediate Similarity | 0.7807 | NPC88267 |
Intermediate Similarity | 0.7807 | NPC147000 |
Intermediate Similarity | 0.7632 | NPC327226 |
Intermediate Similarity | 0.7619 | NPC35996 |
Intermediate Similarity | 0.76 | NPC71684 |
Intermediate Similarity | 0.7568 | NPC58674 |
Intermediate Similarity | 0.7541 | NPC101139 |
Intermediate Similarity | 0.752 | NPC477061 |
Intermediate Similarity | 0.752 | NPC45777 |
Intermediate Similarity | 0.75 | NPC25565 |
Intermediate Similarity | 0.75 | NPC314992 |
Intermediate Similarity | 0.748 | NPC2265 |
Intermediate Similarity | 0.7442 | NPC477937 |
Intermediate Similarity | 0.7434 | NPC473501 |
Intermediate Similarity | 0.7434 | NPC475439 |
Intermediate Similarity | 0.7434 | NPC311242 |
Intermediate Similarity | 0.7417 | NPC319579 |
Intermediate Similarity | 0.7391 | NPC228400 |
Intermediate Similarity | 0.7391 | NPC214200 |
Intermediate Similarity | 0.7368 | NPC290515 |
Intermediate Similarity | 0.7368 | NPC303611 |
Intermediate Similarity | 0.7368 | NPC164514 |
Intermediate Similarity | 0.7368 | NPC108606 |
Intermediate Similarity | 0.7368 | NPC226096 |
Intermediate Similarity | 0.7339 | NPC470544 |
Intermediate Similarity | 0.7333 | NPC65855 |
Intermediate Similarity | 0.7333 | NPC292758 |
Intermediate Similarity | 0.7333 | NPC24777 |
Intermediate Similarity | 0.7328 | NPC40488 |
Intermediate Similarity | 0.7297 | NPC245259 |
Intermediate Similarity | 0.7295 | NPC474584 |
Intermediate Similarity | 0.7288 | NPC67043 |
Intermediate Similarity | 0.7288 | NPC211551 |
Intermediate Similarity | 0.728 | NPC470545 |
Intermediate Similarity | 0.7266 | NPC252878 |
Intermediate Similarity | 0.7257 | NPC161972 |
Intermediate Similarity | 0.7257 | NPC303045 |
Intermediate Similarity | 0.7227 | NPC327481 |
Intermediate Similarity | 0.7222 | NPC470546 |
Intermediate Similarity | 0.7209 | NPC46427 |
Intermediate Similarity | 0.7206 | NPC478140 |
Intermediate Similarity | 0.7143 | NPC169328 |
Intermediate Similarity | 0.7143 | NPC226438 |
Intermediate Similarity | 0.7122 | NPC168861 |
Intermediate Similarity | 0.712 | NPC197470 |
Intermediate Similarity | 0.7109 | NPC476990 |
Intermediate Similarity | 0.7105 | NPC20142 |
Intermediate Similarity | 0.7105 | NPC215351 |
Intermediate Similarity | 0.7099 | NPC47667 |
Intermediate Similarity | 0.7087 | NPC237420 |
Intermediate Similarity | 0.7087 | NPC310467 |
Intermediate Similarity | 0.7054 | NPC202521 |
Intermediate Similarity | 0.7054 | NPC172128 |
Intermediate Similarity | 0.704 | NPC33742 |
Intermediate Similarity | 0.7029 | NPC132636 |
Remote Similarity | 0.6992 | NPC319766 |
Remote Similarity | 0.6984 | NPC213 |
Remote Similarity | 0.6984 | NPC10286 |
Remote Similarity | 0.6978 | NPC214988 |
Remote Similarity | 0.6977 | NPC190663 |
Remote Similarity | 0.6977 | NPC478014 |
Remote Similarity | 0.6977 | NPC478015 |
Remote Similarity | 0.6977 | NPC478016 |
Remote Similarity | 0.6975 | NPC164859 |
Remote Similarity | 0.6972 | NPC314114 |
Remote Similarity | 0.697 | NPC474479 |
Remote Similarity | 0.696 | NPC474544 |
Remote Similarity | 0.696 | NPC276949 |
Remote Similarity | 0.696 | NPC35850 |
Remote Similarity | 0.696 | NPC1986 |
Remote Similarity | 0.6957 | NPC127741 |
Remote Similarity | 0.6947 | NPC6975 |
Remote Similarity | 0.694 | NPC111428 |
Remote Similarity | 0.6935 | NPC329011 |
Remote Similarity | 0.6917 | NPC136453 |
Remote Similarity | 0.6916 | NPC309279 |
Remote Similarity | 0.6903 | NPC78041 |
Remote Similarity | 0.6903 | NPC74936 |
Remote Similarity | 0.6903 | NPC209764 |
Remote Similarity | 0.6903 | NPC141139 |
Remote Similarity | 0.6903 | NPC121872 |
Remote Similarity | 0.6903 | NPC159178 |
Remote Similarity | 0.6903 | NPC471307 |
Remote Similarity | 0.6901 | NPC315266 |
Remote Similarity | 0.6899 | NPC283760 |
Remote Similarity | 0.6894 | NPC307020 |
Remote Similarity | 0.6884 | NPC314835 |
Remote Similarity | 0.6879 | NPC161069 |
Remote Similarity | 0.6875 | NPC137096 |
Remote Similarity | 0.687 | NPC160493 |
Remote Similarity | 0.6866 | NPC152850 |
Remote Similarity | 0.6866 | NPC71933 |
Remote Similarity | 0.6866 | NPC239990 |
Remote Similarity | 0.6866 | NPC89923 |
Remote Similarity | 0.6866 | NPC105114 |
Remote Similarity | 0.6857 | NPC239762 |
Remote Similarity | 0.6857 | NPC163392 |
Remote Similarity | 0.6842 | NPC474847 |
Remote Similarity | 0.6838 | NPC293628 |
Remote Similarity | 0.6838 | NPC122493 |
Remote Similarity | 0.6838 | NPC10781 |
Remote Similarity | 0.6835 | NPC68865 |
Remote Similarity | 0.6815 | NPC469666 |
Remote Similarity | 0.6815 | NPC311753 |
Remote Similarity | 0.6814 | NPC470877 |
Remote Similarity | 0.6812 | NPC141050 |
Remote Similarity | 0.6812 | NPC267237 |
Remote Similarity | 0.6803 | NPC122590 |
Remote Similarity | 0.6803 | NPC473341 |
Remote Similarity | 0.6789 | NPC73637 |
Remote Similarity | 0.6789 | NPC121478 |
Remote Similarity | 0.6788 | NPC246913 |
Remote Similarity | 0.6788 | NPC326966 |
Remote Similarity | 0.6788 | NPC246079 |
Remote Similarity | 0.6786 | NPC77992 |
Remote Similarity | 0.6783 | NPC209509 |
Remote Similarity | 0.6781 | NPC7817 |
Remote Similarity | 0.6781 | NPC475168 |
Remote Similarity | 0.6759 | NPC184030 |
Remote Similarity | 0.6759 | NPC164449 |
Remote Similarity | 0.6757 | NPC470902 |
Remote Similarity | 0.6755 | NPC471527 |
Remote Similarity | 0.6752 | NPC471320 |
Remote Similarity | 0.6752 | NPC471319 |
Remote Similarity | 0.6746 | NPC273814 |
Remote Similarity | 0.6739 | NPC287401 |
Remote Similarity | 0.6724 | NPC471309 |
Remote Similarity | 0.6723 | NPC12730 |
Remote Similarity | 0.6718 | NPC80150 |
Remote Similarity | 0.6716 | NPC4974 |
Remote Similarity | 0.6716 | NPC101719 |
Remote Similarity | 0.6715 | NPC157311 |
Remote Similarity | 0.6714 | NPC471265 |
Remote Similarity | 0.6714 | NPC471264 |
Remote Similarity | 0.6695 | NPC324569 |
Remote Similarity | 0.6692 | NPC472415 |
Remote Similarity | 0.6692 | NPC476278 |
Remote Similarity | 0.6691 | NPC248283 |
Remote Similarity | 0.6691 | NPC101372 |
Remote Similarity | 0.6691 | NPC473322 |
Remote Similarity | 0.669 | NPC138775 |
Remote Similarity | 0.6689 | NPC1390 |
Remote Similarity | 0.6689 | NPC62104 |
Remote Similarity | 0.6667 | NPC108339 |
Remote Similarity | 0.6667 | NPC8761 |
Remote Similarity | 0.6667 | NPC469457 |
Remote Similarity | 0.6667 | NPC273830 |
Remote Similarity | 0.6667 | NPC44805 |
Remote Similarity | 0.6667 | NPC316797 |
Remote Similarity | 0.6667 | NPC169016 |
Remote Similarity | 0.6644 | NPC105717 |
Remote Similarity | 0.6644 | NPC476742 |
Remote Similarity | 0.6643 | NPC83289 |
Remote Similarity | 0.6643 | NPC57976 |
Remote Similarity | 0.6643 | NPC212850 |
Remote Similarity | 0.6643 | NPC189724 |
Remote Similarity | 0.6642 | NPC222466 |
Remote Similarity | 0.6642 | NPC325651 |
Remote Similarity | 0.6642 | NPC69496 |
Remote Similarity | 0.6642 | NPC271808 |
Remote Similarity | 0.6642 | NPC22746 |
Remote Similarity | 0.6639 | NPC322598 |
Remote Similarity | 0.6637 | NPC471638 |
Remote Similarity | 0.6636 | NPC475199 |
Remote Similarity | 0.6636 | NPC283012 |
Remote Similarity | 0.6622 | NPC300443 |
Remote Similarity | 0.662 | NPC476259 |
Remote Similarity | 0.6619 | NPC307123 |
Remote Similarity | 0.6619 | NPC247018 |
Remote Similarity | 0.6619 | NPC97870 |
Remote Similarity | 0.6618 | NPC322366 |
Remote Similarity | 0.6617 | NPC291027 |
Remote Similarity | 0.6617 | NPC213126 |
Remote Similarity | 0.6617 | NPC84281 |
Remote Similarity | 0.6617 | NPC317474 |
Remote Similarity | 0.6617 | NPC169485 |
Remote Similarity | 0.6615 | NPC38458 |
Remote Similarity | 0.6615 | NPC311737 |
Remote Similarity | 0.6609 | NPC316108 |
Remote Similarity | 0.6607 | NPC99482 |
Remote Similarity | 0.66 | NPC476741 |
Remote Similarity | 0.6599 | NPC2501 |
Remote Similarity | 0.6597 | NPC476978 |
Remote Similarity | 0.6597 | NPC204546 |
Remote Similarity | 0.6597 | NPC52748 |
Remote Similarity | 0.6594 | NPC255447 |
Remote Similarity | 0.6594 | NPC130309 |
Remote Similarity | 0.6591 | NPC326232 |
Remote Similarity | 0.6589 | NPC317254 |
Remote Similarity | 0.6573 | NPC469427 |
Remote Similarity | 0.6573 | NPC469426 |
Remote Similarity | 0.6573 | NPC168113 |
Remote Similarity | 0.6573 | NPC263493 |
Remote Similarity | 0.6573 | NPC269398 |
TTD   | DIB008623 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 543.33 |
ALogP   | 1.3868 |
MLogP   | 3.77 |
XLogP   | 8.84 |
HDA   | 9 |
HBD   | 5 |
Rotatable Bonds   | 26 |
TPSA   | 136.13 |
RO5 Violation   | 2 |