Drug ID:   | NPD7526 |
Drug Name:   | Aliskiren |
Molecular Formula:   | C30H53N3O6 |
Canonical SMILES:   | COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=NCC(C(=N)O)(C)C)O)C(C)C)O)N |
Standard InCHI:   | InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 |
Standard InCHIKey:   | UXOWGYHJODZGMF-QORCZRPOSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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 | 0.8138 | NPC247018 |
Intermediate Similarity | 0.8138 | NPC307123 |
Intermediate Similarity | 0.8138 | NPC97870 |
Intermediate Similarity | 0.7987 | NPC115144 |
Intermediate Similarity | 0.7987 | NPC277857 |
Intermediate Similarity | 0.7945 | NPC329595 |
Intermediate Similarity | 0.7945 | NPC326599 |
Intermediate Similarity | 0.7905 | NPC218530 |
Intermediate Similarity | 0.7881 | NPC477838 |
Intermediate Similarity | 0.7881 | NPC477837 |
Intermediate Similarity | 0.7867 | NPC160607 |
Intermediate Similarity | 0.7867 | NPC204848 |
Intermediate Similarity | 0.7867 | NPC41473 |
Intermediate Similarity | 0.7867 | NPC14600 |
Intermediate Similarity | 0.7867 | NPC312770 |
Intermediate Similarity | 0.7862 | NPC153990 |
Intermediate Similarity | 0.7838 | NPC313737 |
Intermediate Similarity | 0.7838 | NPC285078 |
Intermediate Similarity | 0.7838 | NPC6854 |
Intermediate Similarity | 0.7823 | NPC114102 |
Intermediate Similarity | 0.7821 | NPC470935 |
Intermediate Similarity | 0.7821 | NPC471032 |
Intermediate Similarity | 0.7812 | NPC160931 |
Intermediate Similarity | 0.7812 | NPC37205 |
Intermediate Similarity | 0.7793 | NPC301713 |
Intermediate Similarity | 0.777 | NPC471953 |
Intermediate Similarity | 0.777 | NPC93882 |
Intermediate Similarity | 0.777 | NPC214869 |
Intermediate Similarity | 0.777 | NPC130595 |
Intermediate Similarity | 0.777 | NPC274732 |
Intermediate Similarity | 0.7763 | NPC83289 |
Intermediate Similarity | 0.7763 | NPC212850 |
Intermediate Similarity | 0.7763 | NPC189724 |
Intermediate Similarity | 0.774 | NPC191302 |
Intermediate Similarity | 0.7724 | NPC320242 |
Intermediate Similarity | 0.7714 | NPC120075 |
Intermediate Similarity | 0.7712 | NPC323204 |
Intermediate Similarity | 0.7708 | NPC140359 |
Intermediate Similarity | 0.7708 | NPC13020 |
Intermediate Similarity | 0.7703 | NPC308885 |
Intermediate Similarity | 0.7703 | NPC255550 |
Intermediate Similarity | 0.7697 | NPC90984 |
Intermediate Similarity | 0.7697 | NPC299583 |
Intermediate Similarity | 0.7692 | NPC211992 |
Intermediate Similarity | 0.7639 | NPC298486 |
Intermediate Similarity | 0.7635 | NPC35961 |
Intermediate Similarity | 0.7635 | NPC52029 |
Intermediate Similarity | 0.7635 | NPC195749 |
Intermediate Similarity | 0.7625 | NPC275027 |
Intermediate Similarity | 0.7619 | NPC291847 |
Intermediate Similarity | 0.7619 | NPC186898 |
Intermediate Similarity | 0.7606 | NPC474320 |
Intermediate Similarity | 0.759 | NPC198741 |
Intermediate Similarity | 0.758 | NPC245974 |
Intermediate Similarity | 0.7578 | NPC207675 |
Intermediate Similarity | 0.7578 | NPC212699 |
Intermediate Similarity | 0.7568 | NPC155838 |
Intermediate Similarity | 0.7568 | NPC147247 |
Intermediate Similarity | 0.7568 | NPC246974 |
Intermediate Similarity | 0.7564 | NPC247298 |
Intermediate Similarity | 0.7551 | NPC206882 |
Intermediate Similarity | 0.7535 | NPC474040 |
Intermediate Similarity | 0.7535 | NPC474214 |
Intermediate Similarity | 0.7516 | NPC318591 |
Intermediate Similarity | 0.7516 | NPC231163 |
Intermediate Similarity | 0.7516 | NPC5462 |
Intermediate Similarity | 0.7515 | NPC179250 |
Intermediate Similarity | 0.7515 | NPC50380 |
Intermediate Similarity | 0.75 | NPC157740 |
Intermediate Similarity | 0.75 | NPC69360 |
Intermediate Similarity | 0.75 | NPC41331 |
Intermediate Similarity | 0.75 | NPC99798 |
Intermediate Similarity | 0.75 | NPC251571 |
Intermediate Similarity | 0.75 | NPC64205 |
Intermediate Similarity | 0.75 | NPC291449 |
Intermediate Similarity | 0.7484 | NPC66518 |
Intermediate Similarity | 0.7484 | NPC204546 |
Intermediate Similarity | 0.7483 | NPC141739 |
Intermediate Similarity | 0.7483 | NPC136112 |
Intermediate Similarity | 0.7483 | NPC230219 |
Intermediate Similarity | 0.7483 | NPC24474 |
Intermediate Similarity | 0.7483 | NPC283760 |
Intermediate Similarity | 0.7483 | NPC311595 |
Intermediate Similarity | 0.747 | NPC124433 |
Intermediate Similarity | 0.747 | NPC293871 |
Intermediate Similarity | 0.7468 | NPC132771 |
Intermediate Similarity | 0.7466 | NPC280704 |
Intermediate Similarity | 0.7456 | NPC476751 |
Intermediate Similarity | 0.7456 | NPC474953 |
Intermediate Similarity | 0.7453 | NPC474560 |
Intermediate Similarity | 0.7451 | NPC167944 |
Intermediate Similarity | 0.7451 | NPC42793 |
Intermediate Similarity | 0.7451 | NPC231884 |
Intermediate Similarity | 0.745 | NPC470084 |
Intermediate Similarity | 0.7448 | NPC476343 |
Intermediate Similarity | 0.7438 | NPC60538 |
Intermediate Similarity | 0.7438 | NPC207824 |
Intermediate Similarity | 0.7438 | NPC182119 |
Intermediate Similarity | 0.7436 | NPC222039 |
Intermediate Similarity | 0.7436 | NPC100478 |
Intermediate Similarity | 0.7434 | NPC26394 |
Intermediate Similarity | 0.7432 | NPC156944 |
Intermediate Similarity | 0.7432 | NPC251466 |
Intermediate Similarity | 0.7431 | NPC17388 |
Intermediate Similarity | 0.7431 | NPC160120 |
Intermediate Similarity | 0.7431 | NPC471308 |
Intermediate Similarity | 0.7431 | NPC53596 |
Intermediate Similarity | 0.7431 | NPC289330 |
Intermediate Similarity | 0.7429 | NPC26524 |
Intermediate Similarity | 0.7427 | NPC329969 |
Intermediate Similarity | 0.7425 | NPC54125 |
Intermediate Similarity | 0.7425 | NPC89199 |
Intermediate Similarity | 0.7417 | NPC470392 |
Intermediate Similarity | 0.7415 | NPC94276 |
Intermediate Similarity | 0.7415 | NPC105513 |
Intermediate Similarity | 0.7415 | NPC48990 |
Intermediate Similarity | 0.7415 | NPC109822 |
Intermediate Similarity | 0.7415 | NPC114901 |
Intermediate Similarity | 0.7415 | NPC293701 |
Intermediate Similarity | 0.7405 | NPC313414 |
Intermediate Similarity | 0.74 | NPC470706 |
Intermediate Similarity | 0.74 | NPC475875 |
Intermediate Similarity | 0.7397 | NPC71090 |
Intermediate Similarity | 0.7397 | NPC85488 |
Intermediate Similarity | 0.7394 | NPC329837 |
Intermediate Similarity | 0.7394 | NPC81067 |
Intermediate Similarity | 0.7394 | NPC9341 |
Intermediate Similarity | 0.7391 | NPC476742 |
Intermediate Similarity | 0.7386 | NPC264956 |
Intermediate Similarity | 0.7383 | NPC163332 |
Intermediate Similarity | 0.7383 | NPC183181 |
Intermediate Similarity | 0.7383 | NPC118533 |
Intermediate Similarity | 0.7383 | NPC165045 |
Intermediate Similarity | 0.7383 | NPC319625 |
Intermediate Similarity | 0.7383 | NPC111247 |
Intermediate Similarity | 0.7383 | NPC41706 |
Intermediate Similarity | 0.7383 | NPC292056 |
Intermediate Similarity | 0.7383 | NPC147821 |
Intermediate Similarity | 0.7383 | NPC118787 |
Intermediate Similarity | 0.7379 | NPC183262 |
Intermediate Similarity | 0.7372 | NPC195814 |
Intermediate Similarity | 0.7372 | NPC275150 |
Intermediate Similarity | 0.7368 | NPC18842 |
Intermediate Similarity | 0.7365 | NPC207541 |
Intermediate Similarity | 0.7365 | NPC246133 |
Intermediate Similarity | 0.7365 | NPC71105 |
Intermediate Similarity | 0.7365 | NPC152186 |
Intermediate Similarity | 0.7365 | NPC182147 |
Intermediate Similarity | 0.7365 | NPC170583 |
Intermediate Similarity | 0.7365 | NPC218614 |
Intermediate Similarity | 0.7361 | NPC135961 |
Intermediate Similarity | 0.7357 | NPC165646 |
Intermediate Similarity | 0.7356 | NPC474607 |
Intermediate Similarity | 0.7355 | NPC296898 |
Intermediate Similarity | 0.7353 | NPC164608 |
Intermediate Similarity | 0.7351 | NPC242807 |
Intermediate Similarity | 0.7351 | NPC145305 |
Intermediate Similarity | 0.7351 | NPC257582 |
Intermediate Similarity | 0.7351 | NPC77040 |
Intermediate Similarity | 0.7351 | NPC42300 |
Intermediate Similarity | 0.7351 | NPC187998 |
Intermediate Similarity | 0.7351 | NPC174495 |
Intermediate Similarity | 0.7351 | NPC92164 |
Intermediate Similarity | 0.7351 | NPC64201 |
Intermediate Similarity | 0.7351 | NPC153739 |
Intermediate Similarity | 0.7351 | NPC241522 |
Intermediate Similarity | 0.7349 | NPC4304 |
Intermediate Similarity | 0.7346 | NPC76213 |
Intermediate Similarity | 0.7346 | NPC277669 |
Intermediate Similarity | 0.7346 | NPC127402 |
Intermediate Similarity | 0.7346 | NPC476741 |
Intermediate Similarity | 0.7343 | NPC164386 |
Intermediate Similarity | 0.7338 | NPC137685 |
Intermediate Similarity | 0.7338 | NPC93783 |
Intermediate Similarity | 0.7337 | NPC304846 |
Intermediate Similarity | 0.7337 | NPC252960 |
Intermediate Similarity | 0.7333 | NPC469977 |
Intermediate Similarity | 0.7329 | NPC473853 |
Intermediate Similarity | 0.7329 | NPC184651 |
Intermediate Similarity | 0.7329 | NPC324571 |
Intermediate Similarity | 0.7329 | NPC127389 |
Intermediate Similarity | 0.7329 | NPC113865 |
Intermediate Similarity | 0.7329 | NPC343720 |
Intermediate Similarity | 0.7329 | NPC312675 |
Intermediate Similarity | 0.7329 | NPC470804 |
Intermediate Similarity | 0.7329 | NPC470212 |
Intermediate Similarity | 0.7329 | NPC54872 |
Intermediate Similarity | 0.7329 | NPC290451 |
Intermediate Similarity | 0.7329 | NPC262156 |
Intermediate Similarity | 0.7315 | NPC178284 |
Intermediate Similarity | 0.7315 | NPC191037 |
Intermediate Similarity | 0.7315 | NPC58607 |
Intermediate Similarity | 0.7314 | NPC474650 |
Intermediate Similarity | 0.7312 | NPC476743 |
Intermediate Similarity | 0.731 | NPC108434 |
Intermediate Similarity | 0.731 | NPC475215 |
Intermediate Similarity | 0.731 | NPC263835 |
Intermediate Similarity | 0.7303 | NPC30043 |
Intermediate Similarity | 0.7303 | NPC469613 |
Intermediate Similarity | 0.7303 | NPC469625 |
TTD   | DAP001219; DNC000684 |
DrugBank   | DB09026 |
ChEMBL   | CHEMBL1639 |
IUPHAR/BPS   | 4812 |
PharmaGKB   | PA14348791 |
KEGG Drug   | D03208 |
PubChem CID   | 5493444; 24794885 |
ChEBI   | 601027 |
CAS Number   | 173334-57-1 |
Molecular Weight   | 551.39 |
ALogP   | 0.2323 |
MLogP   | 3.77 |
XLogP   | 5.14 |
HDA   | 7 |
HBD   | 5 |
Rotatable Bonds   | 31 |
TPSA   | 150.61 |
RO5 Violation   | 2 |