Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD7306

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD   DNC001487
DrugBank   DB04835
ChEMBL   CHEMBL1201187
IUPHAR/BPS  
PharmaGKB   PA164768835
KEGG Drug  
PubChem CID  
ChEBI   63608
CAS Number  376348-65-1

Drug Properties

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