Drug ID:   | NPD7306 |
Drug Name:   | Maraviroc |
Molecular Formula:   | C29H41F2N5O |
Canonical SMILES:   | OC(=N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C)C1CCC(CC1)(F)F |
Standard InCHI:   | InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 |
Standard InCHIKey:   | GSNHKUDZZFZSJB-QYOOZWMWSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 |
---|---|---|
Remote Similarity | 0.6623 | NPC52764 |
Remote Similarity | 0.6568 | NPC469975 |
Remote Similarity | 0.6143 | NPC471309 |
Remote Similarity | 0.6056 | NPC25565 |
Remote Similarity | 0.6043 | NPC209764 |
Remote Similarity | 0.6043 | NPC121872 |
Remote Similarity | 0.6043 | NPC471307 |
Remote Similarity | 0.6043 | NPC78041 |
Remote Similarity | 0.6043 | NPC74936 |
Remote Similarity | 0.6043 | NPC159178 |
Remote Similarity | 0.6043 | NPC141139 |
Remote Similarity | 0.6039 | NPC470544 |
Remote Similarity | 0.6014 | NPC473501 |
Remote Similarity | 0.6014 | NPC475439 |
Remote Similarity | 0.6014 | NPC311242 |
Remote Similarity | 0.6 | NPC470545 |
Remote Similarity | 0.5988 | NPC473322 |
Remote Similarity | 0.5971 | NPC470877 |
Remote Similarity | 0.5965 | NPC314114 |
Remote Similarity | 0.5963 | NPC477937 |
Remote Similarity | 0.5962 | NPC470546 |
Remote Similarity | 0.5951 | NPC200589 |
Remote Similarity | 0.5924 | NPC476686 |
Remote Similarity | 0.5924 | NPC476688 |
Remote Similarity | 0.5924 | NPC105758 |
Remote Similarity | 0.5917 | NPC243162 |
Remote Similarity | 0.5915 | NPC255447 |
Remote Similarity | 0.5892 | NPC208060 |
Remote Similarity | 0.589 | NPC471311 |
Remote Similarity | 0.589 | NPC471313 |
Remote Similarity | 0.5886 | NPC476990 |
Remote Similarity | 0.5879 | NPC325479 |
Remote Similarity | 0.5874 | NPC161972 |
Remote Similarity | 0.5874 | NPC303045 |
Remote Similarity | 0.5873 | NPC477891 |
Remote Similarity | 0.586 | NPC317054 |
Remote Similarity | 0.5854 | NPC226662 |
Remote Similarity | 0.5849 | NPC202521 |
Remote Similarity | 0.5818 | NPC130309 |
Remote Similarity | 0.5815 | NPC278874 |
Remote Similarity | 0.5813 | NPC252878 |
Remote Similarity | 0.5812 | NPC472294 |
Remote Similarity | 0.58 | NPC130898 |
Remote Similarity | 0.58 | NPC474973 |
Remote Similarity | 0.58 | NPC474804 |
Remote Similarity | 0.5799 | NPC132636 |
Remote Similarity | 0.5778 | NPC129721 |
Remote Similarity | 0.5776 | NPC6975 |
Remote Similarity | 0.5776 | NPC46427 |
Remote Similarity | 0.5773 | NPC472289 |
Remote Similarity | 0.5772 | NPC194390 |
Remote Similarity | 0.5772 | NPC113326 |
Remote Similarity | 0.5772 | NPC88267 |
Remote Similarity | 0.5772 | NPC224610 |
Remote Similarity | 0.5756 | NPC71238 |
Remote Similarity | 0.5754 | NPC120070 |
Remote Similarity | 0.575 | NPC71684 |
Remote Similarity | 0.5749 | NPC287401 |
Remote Similarity | 0.5749 | NPC324611 |
Remote Similarity | 0.5733 | NPC143516 |
Remote Similarity | 0.5724 | NPC471320 |
Remote Similarity | 0.5724 | NPC471319 |
Remote Similarity | 0.5722 | NPC324850 |
Remote Similarity | 0.5707 | NPC144114 |
Remote Similarity | 0.5707 | NPC280638 |
Remote Similarity | 0.5705 | NPC33742 |
Remote Similarity | 0.5704 | NPC172128 |
Remote Similarity | 0.5691 | NPC469938 |
Remote Similarity | 0.5691 | NPC189812 |
Remote Similarity | 0.5691 | NPC329688 |
Remote Similarity | 0.5687 | NPC200964 |
Remote Similarity | 0.5679 | NPC283130 |
Remote Similarity | 0.5679 | NPC328683 |
Remote Similarity | 0.5673 | NPC54981 |
Remote Similarity | 0.5673 | NPC242923 |
Remote Similarity | 0.5664 | NPC226438 |
Remote Similarity | 0.5661 | NPC472122 |
Remote Similarity | 0.5661 | NPC24594 |
Remote Similarity | 0.5655 | NPC108339 |
Remote Similarity | 0.5655 | NPC471322 |
Remote Similarity | 0.5652 | NPC78375 |
Remote Similarity | 0.5652 | NPC476446 |
Remote Similarity | 0.5652 | NPC469813 |
Remote Similarity | 0.5641 | NPC276949 |
Remote Similarity | 0.5641 | NPC35850 |
Remote Similarity | 0.564 | NPC62995 |
Remote Similarity | 0.5632 | NPC326575 |
Remote Similarity | 0.5628 | NPC255229 |
Remote Similarity | 0.5628 | NPC73655 |
Remote Similarity | 0.5628 | NPC81229 |
Remote Similarity | 0.5621 | NPC267237 |
Remote Similarity | 0.5621 | NPC164802 |
Remote Similarity | 0.5615 | NPC164664 |
Remote Similarity | 0.5613 | NPC238945 |
Remote Similarity | 0.5607 | NPC168861 |
Remote Similarity | 0.5602 | NPC111428 |
Remote Similarity | 0.5602 | NPC130570 |
Remote Similarity | 0.56 | NPC471310 |
Remote Similarity | 0.56 | NPC471317 |
TTD   | DNC001487 |
DrugBank   | DB04835 |
ChEMBL   | CHEMBL1201187 |
IUPHAR/BPS   | |
PharmaGKB   | PA164768835 |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | 63608 |
CAS Number   | 376348-65-1 |
Molecular Weight   | 513.33 |
ALogP   | -0.891 |
MLogP   | 3.77 |
XLogP   | 7.914 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 14 |
TPSA   | 66.54 |
RO5 Violation   | 1 |