Drug ID:   | NPD4479 |
Drug Name:   | NPC-15199 |
Molecular Formula:   | C21H23NO4 |
Canonical SMILES:   | CC(C[C@@H](C(=O)O)N=C(OCC1c2ccccc2c2c1cccc2)O)C |
Standard InCHI:   | InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1 |
Standard InCHIKey:   | CBPJQFCAFFNICX-IBGZPJMESA-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 |
---|---|---|
High Similarity | 0.8943 | NPC246913 |
Intermediate Similarity | 0.748 | NPC190663 |
Intermediate Similarity | 0.748 | NPC80150 |
Intermediate Similarity | 0.7462 | NPC47667 |
Intermediate Similarity | 0.7462 | NPC4974 |
Intermediate Similarity | 0.746 | NPC310467 |
Intermediate Similarity | 0.7442 | NPC35996 |
Intermediate Similarity | 0.7414 | NPC12730 |
Intermediate Similarity | 0.7381 | NPC169328 |
Intermediate Similarity | 0.7377 | NPC319579 |
Intermediate Similarity | 0.7364 | NPC160493 |
Intermediate Similarity | 0.7344 | NPC477061 |
Intermediate Similarity | 0.7344 | NPC45777 |
Intermediate Similarity | 0.7333 | NPC327481 |
Intermediate Similarity | 0.7333 | NPC191215 |
Intermediate Similarity | 0.7333 | NPC274089 |
Intermediate Similarity | 0.7323 | NPC237420 |
Intermediate Similarity | 0.7323 | NPC314992 |
Intermediate Similarity | 0.7304 | NPC261947 |
Intermediate Similarity | 0.7258 | NPC474584 |
Intermediate Similarity | 0.7231 | NPC84281 |
Intermediate Similarity | 0.7231 | NPC291027 |
Intermediate Similarity | 0.7231 | NPC213126 |
Intermediate Similarity | 0.7231 | NPC317474 |
Intermediate Similarity | 0.7231 | NPC169485 |
Intermediate Similarity | 0.7218 | NPC199738 |
Intermediate Similarity | 0.7218 | NPC210950 |
Intermediate Similarity | 0.7217 | NPC172925 |
Intermediate Similarity | 0.719 | NPC94751 |
Intermediate Similarity | 0.719 | NPC142326 |
Intermediate Similarity | 0.7176 | NPC476278 |
Intermediate Similarity | 0.7172 | NPC470274 |
Intermediate Similarity | 0.7168 | NPC258627 |
Intermediate Similarity | 0.7165 | NPC2265 |
Intermediate Similarity | 0.7143 | NPC318154 |
Intermediate Similarity | 0.712 | NPC273814 |
Intermediate Similarity | 0.7119 | NPC7435 |
Intermediate Similarity | 0.7111 | NPC478147 |
Intermediate Similarity | 0.7111 | NPC69496 |
Intermediate Similarity | 0.7099 | NPC142577 |
Intermediate Similarity | 0.7094 | NPC324569 |
Intermediate Similarity | 0.709 | NPC476353 |
Intermediate Similarity | 0.7087 | NPC9274 |
Intermediate Similarity | 0.7087 | NPC197470 |
Intermediate Similarity | 0.7083 | NPC164859 |
Intermediate Similarity | 0.7077 | NPC478014 |
Intermediate Similarity | 0.7077 | NPC478016 |
Intermediate Similarity | 0.7077 | NPC478015 |
Intermediate Similarity | 0.7077 | NPC476183 |
Intermediate Similarity | 0.7059 | NPC264728 |
Intermediate Similarity | 0.705 | NPC478140 |
Intermediate Similarity | 0.705 | NPC127741 |
Intermediate Similarity | 0.7037 | NPC296712 |
Intermediate Similarity | 0.7034 | NPC120393 |
Intermediate Similarity | 0.7023 | NPC476281 |
Intermediate Similarity | 0.7023 | NPC476184 |
Intermediate Similarity | 0.7018 | NPC172128 |
Intermediate Similarity | 0.7009 | NPC469893 |
Intermediate Similarity | 0.7007 | NPC45191 |
Remote Similarity | 0.6993 | NPC473922 |
Remote Similarity | 0.6992 | NPC21929 |
Remote Similarity | 0.6991 | NPC325441 |
Remote Similarity | 0.6977 | NPC470545 |
Remote Similarity | 0.697 | NPC474862 |
Remote Similarity | 0.6967 | NPC211551 |
Remote Similarity | 0.6957 | NPC245836 |
Remote Similarity | 0.6957 | NPC233910 |
Remote Similarity | 0.6953 | NPC235421 |
Remote Similarity | 0.6953 | NPC188010 |
Remote Similarity | 0.6949 | NPC293628 |
Remote Similarity | 0.6949 | NPC122493 |
Remote Similarity | 0.6949 | NPC469891 |
Remote Similarity | 0.6949 | NPC469892 |
Remote Similarity | 0.6949 | NPC10781 |
Remote Similarity | 0.6949 | NPC226041 |
Remote Similarity | 0.6949 | NPC469890 |
Remote Similarity | 0.694 | NPC474847 |
Remote Similarity | 0.693 | NPC9822 |
Remote Similarity | 0.6923 | NPC470546 |
Remote Similarity | 0.6917 | NPC133809 |
Remote Similarity | 0.6917 | NPC128248 |
Remote Similarity | 0.6917 | NPC136810 |
Remote Similarity | 0.6917 | NPC225079 |
Remote Similarity | 0.6911 | NPC37914 |
Remote Similarity | 0.6911 | NPC244933 |
Remote Similarity | 0.6911 | NPC85560 |
Remote Similarity | 0.6906 | NPC90693 |
Remote Similarity | 0.6906 | NPC64897 |
Remote Similarity | 0.6905 | NPC329011 |
Remote Similarity | 0.6903 | NPC322387 |
Remote Similarity | 0.6901 | NPC239770 |
Remote Similarity | 0.6899 | NPC470544 |
Remote Similarity | 0.6897 | NPC475578 |
Remote Similarity | 0.6891 | NPC322598 |
Remote Similarity | 0.6889 | NPC477937 |
Remote Similarity | 0.6884 | NPC326966 |
Remote Similarity | 0.688 | NPC158854 |
Remote Similarity | 0.687 | NPC70940 |
Remote Similarity | 0.687 | NPC86670 |
Remote Similarity | 0.687 | NPC274455 |
Remote Similarity | 0.6866 | NPC476260 |
Remote Similarity | 0.6866 | NPC476241 |
Remote Similarity | 0.6864 | NPC25565 |
Remote Similarity | 0.6853 | NPC161069 |
Remote Similarity | 0.6847 | NPC270507 |
Remote Similarity | 0.6835 | NPC244866 |
Remote Similarity | 0.6833 | NPC221825 |
Remote Similarity | 0.6829 | NPC67043 |
Remote Similarity | 0.6829 | NPC471186 |
Remote Similarity | 0.6821 | NPC93343 |
Remote Similarity | 0.6815 | NPC476125 |
Remote Similarity | 0.6815 | NPC476179 |
Remote Similarity | 0.6815 | NPC472414 |
Remote Similarity | 0.6812 | NPC183722 |
Remote Similarity | 0.6807 | NPC311242 |
Remote Similarity | 0.6807 | NPC473501 |
Remote Similarity | 0.6807 | NPC475439 |
Remote Similarity | 0.6806 | NPC471516 |
Remote Similarity | 0.6803 | NPC329556 |
Remote Similarity | 0.6791 | NPC472415 |
Remote Similarity | 0.6788 | NPC311753 |
Remote Similarity | 0.6781 | NPC328824 |
Remote Similarity | 0.678 | NPC303045 |
Remote Similarity | 0.678 | NPC58674 |
Remote Similarity | 0.678 | NPC161972 |
Remote Similarity | 0.6777 | NPC469457 |
Remote Similarity | 0.6774 | NPC185763 |
Remote Similarity | 0.6774 | NPC83409 |
Remote Similarity | 0.6772 | NPC66208 |
Remote Similarity | 0.6769 | NPC242764 |
Remote Similarity | 0.6769 | NPC105141 |
Remote Similarity | 0.6769 | NPC212891 |
Remote Similarity | 0.6765 | NPC9180 |
Remote Similarity | 0.6765 | NPC100402 |
Remote Similarity | 0.6763 | NPC42423 |
Remote Similarity | 0.6757 | NPC103387 |
Remote Similarity | 0.6757 | NPC323103 |
Remote Similarity | 0.6748 | NPC224610 |
Remote Similarity | 0.6748 | NPC194390 |
Remote Similarity | 0.6748 | NPC113326 |
Remote Similarity | 0.6748 | NPC88267 |
Remote Similarity | 0.6744 | NPC221275 |
Remote Similarity | 0.6742 | NPC319950 |
Remote Similarity | 0.6741 | NPC473938 |
Remote Similarity | 0.6741 | NPC318067 |
Remote Similarity | 0.6739 | NPC325651 |
Remote Similarity | 0.6736 | NPC57976 |
Remote Similarity | 0.6733 | NPC275839 |
Remote Similarity | 0.6726 | NPC475710 |
Remote Similarity | 0.6723 | NPC3371 |
Remote Similarity | 0.6719 | NPC206414 |
Remote Similarity | 0.6719 | NPC242957 |
Remote Similarity | 0.6719 | NPC306977 |
Remote Similarity | 0.6719 | NPC287055 |
Remote Similarity | 0.6718 | NPC325295 |
Remote Similarity | 0.6718 | NPC45794 |
Remote Similarity | 0.6718 | NPC76308 |
Remote Similarity | 0.6714 | NPC313663 |
Remote Similarity | 0.6714 | NPC470392 |
Remote Similarity | 0.6713 | NPC153007 |
Remote Similarity | 0.6712 | NPC262216 |
Remote Similarity | 0.6712 | NPC49565 |
Remote Similarity | 0.6696 | NPC329064 |
Remote Similarity | 0.6696 | NPC44830 |
Remote Similarity | 0.6694 | NPC476198 |
Remote Similarity | 0.6694 | NPC321670 |
Remote Similarity | 0.6693 | NPC475002 |
Remote Similarity | 0.6693 | NPC95126 |
Remote Similarity | 0.6693 | NPC133308 |
Remote Similarity | 0.6692 | NPC470585 |
Remote Similarity | 0.669 | NPC6570 |
Remote Similarity | 0.6689 | NPC476757 |
Remote Similarity | 0.6667 | NPC71271 |
Remote Similarity | 0.6667 | NPC472413 |
Remote Similarity | 0.6667 | NPC472761 |
Remote Similarity | 0.6667 | NPC6975 |
Remote Similarity | 0.6667 | NPC116057 |
Remote Similarity | 0.6667 | NPC245259 |
Remote Similarity | 0.6667 | NPC255676 |
Remote Similarity | 0.6667 | NPC132847 |
Remote Similarity | 0.6667 | NPC254233 |
Remote Similarity | 0.6667 | NPC40488 |
Remote Similarity | 0.6667 | NPC138775 |
Remote Similarity | 0.6645 | NPC476750 |
Remote Similarity | 0.6644 | NPC209509 |
Remote Similarity | 0.6643 | NPC246079 |
Remote Similarity | 0.6642 | NPC71684 |
Remote Similarity | 0.6642 | NPC65310 |
Remote Similarity | 0.6639 | NPC469481 |
Remote Similarity | 0.6621 | NPC91953 |
Remote Similarity | 0.662 | NPC475318 |
Remote Similarity | 0.662 | NPC49577 |
Remote Similarity | 0.662 | NPC474811 |
Remote Similarity | 0.662 | NPC118099 |
Remote Similarity | 0.662 | NPC151706 |
Remote Similarity | 0.662 | NPC260045 |
Remote Similarity | 0.662 | NPC475598 |
Remote Similarity | 0.662 | NPC474787 |
Remote Similarity | 0.662 | NPC79465 |
Remote Similarity | 0.662 | NPC9687 |
TTD   | DIB009090 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 353.16 |
ALogP   | 0.8781 |
MLogP   | 3.22 |
XLogP   | 7.464 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 11 |
TPSA   | 79.12 |
RO5 Violation   | 1 |