Drug Information

Drug ID:  NPD6145
Drug Name:  Mavatrep
Molecular Formula:  C25H21F3N2O
Canonical SMILES:  CC(c1ccccc1c1ccc2c(c1)[nH]c(n2)/C=C/c1ccc(cc1)C(F)(F)F)(O)C
Standard InCHI:  InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
Standard InCHIKey:  ORDHXXHTBUZRCN-NTEUORMPSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6145

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
Intermediate Similarity 0.7766 NPC195314
Intermediate Similarity 0.7753 NPC114209
Intermediate Similarity 0.7681 NPC471603
Intermediate Similarity 0.7514 NPC300238
Intermediate Similarity 0.736 NPC476319
Intermediate Similarity 0.7264 NPC294620
Intermediate Similarity 0.7191 NPC216159
Intermediate Similarity 0.7165 NPC208060
Intermediate Similarity 0.715 NPC31700
Intermediate Similarity 0.7135 NPC288445
Intermediate Similarity 0.7121 NPC477891
Intermediate Similarity 0.7079 NPC246700
Intermediate Similarity 0.7079 NPC128751
Intermediate Similarity 0.7072 NPC187145
Intermediate Similarity 0.7049 NPC42483
Intermediate Similarity 0.7044 NPC106833
Intermediate Similarity 0.7044 NPC469497
Intermediate Similarity 0.7039 NPC205403
Intermediate Similarity 0.7035 NPC144114
Intermediate Similarity 0.7026 NPC105758
Intermediate Similarity 0.7026 NPC476686
Intermediate Similarity 0.7026 NPC476688
Intermediate Similarity 0.7019 NPC32200
Intermediate Similarity 0.701 NPC278874
Remote Similarity 0.6976 NPC324149
Remote Similarity 0.695 NPC314394
Remote Similarity 0.6947 NPC141353
Remote Similarity 0.6947 NPC184476
Remote Similarity 0.6946 NPC254762
Remote Similarity 0.6943 NPC476118
Remote Similarity 0.6938 NPC476175
Remote Similarity 0.6937 NPC130570
Remote Similarity 0.6915 NPC19679
Remote Similarity 0.6912 NPC282247
Remote Similarity 0.6904 NPC313791
Remote Similarity 0.6904 NPC34508
Remote Similarity 0.6885 NPC312092
Remote Similarity 0.6881 NPC190007
Remote Similarity 0.6872 NPC469308
Remote Similarity 0.6856 NPC472587
Remote Similarity 0.685 NPC88363
Remote Similarity 0.685 NPC270009
Remote Similarity 0.6847 NPC94943
Remote Similarity 0.6842 NPC153042
Remote Similarity 0.6837 NPC154293
Remote Similarity 0.6832 NPC48938
Remote Similarity 0.683 NPC313884
Remote Similarity 0.683 NPC98371
Remote Similarity 0.6816 NPC198339
Remote Similarity 0.6808 NPC223427
Remote Similarity 0.6808 NPC477135
Remote Similarity 0.6802 NPC280548
Remote Similarity 0.6802 NPC86078
Remote Similarity 0.6784 NPC317054
Remote Similarity 0.6776 NPC475070
Remote Similarity 0.6772 NPC124005
Remote Similarity 0.6765 NPC473189
Remote Similarity 0.6753 NPC131718
Remote Similarity 0.675 NPC288785
Remote Similarity 0.6749 NPC212535
Remote Similarity 0.6738 NPC242556
Remote Similarity 0.6734 NPC474409
Remote Similarity 0.6725 NPC132329
Remote Similarity 0.6719 NPC38736
Remote Similarity 0.6718 NPC224632
Remote Similarity 0.6715 NPC95783
Remote Similarity 0.6711 NPC472844
Remote Similarity 0.6709 NPC39092
Remote Similarity 0.67 NPC192270
Remote Similarity 0.6684 NPC37548
Remote Similarity 0.6684 NPC282531
Remote Similarity 0.6683 NPC476341
Remote Similarity 0.6683 NPC215795
Remote Similarity 0.6683 NPC176199
Remote Similarity 0.6682 NPC61637
Remote Similarity 0.6667 NPC85066
Remote Similarity 0.6667 NPC473320
Remote Similarity 0.6667 NPC181502
Remote Similarity 0.6667 NPC317430
Remote Similarity 0.6652 NPC227908
Remote Similarity 0.6651 NPC265576
Remote Similarity 0.6651 NPC473747
Remote Similarity 0.665 NPC97525
Remote Similarity 0.6638 NPC171393
Remote Similarity 0.6638 NPC295452
Remote Similarity 0.6633 NPC16667
Remote Similarity 0.6633 NPC194411
Remote Similarity 0.6633 NPC470203
Remote Similarity 0.6632 NPC477134
Remote Similarity 0.6632 NPC471458
Remote Similarity 0.662 NPC470500
Remote Similarity 0.662 NPC470505
Remote Similarity 0.6614 NPC204141
Remote Similarity 0.6607 NPC48317
Remote Similarity 0.6606 NPC71238
Remote Similarity 0.6601 NPC72980
Remote Similarity 0.6599 NPC271734
Remote Similarity 0.6599 NPC102423
Remote Similarity 0.6598 NPC285469
Remote Similarity 0.6587 NPC34271
Remote Similarity 0.6587 NPC46413
Remote Similarity 0.6582 NPC470204
Remote Similarity 0.6582 NPC215584
Remote Similarity 0.6582 NPC44773
Remote Similarity 0.658 NPC469786
Remote Similarity 0.658 NPC469765
Remote Similarity 0.658 NPC259644
Remote Similarity 0.658 NPC73952
Remote Similarity 0.658 NPC25008
Remote Similarity 0.658 NPC469760
Remote Similarity 0.658 NPC469763
Remote Similarity 0.6579 NPC129042
Remote Similarity 0.6578 NPC284635
Remote Similarity 0.6575 NPC284102
Remote Similarity 0.6564 NPC299594
Remote Similarity 0.6562 NPC33421
Remote Similarity 0.6561 NPC48353
Remote Similarity 0.6561 NPC473180
Remote Similarity 0.656 NPC193777
Remote Similarity 0.6557 NPC473930
Remote Similarity 0.6553 NPC284678
Remote Similarity 0.6553 NPC472294
Remote Similarity 0.6553 NPC203635
Remote Similarity 0.6552 NPC151939
Remote Similarity 0.655 NPC164664
Remote Similarity 0.6546 NPC476219
Remote Similarity 0.6546 NPC212376
Remote Similarity 0.6546 NPC75540
Remote Similarity 0.6546 NPC70922
Remote Similarity 0.6546 NPC470507
Remote Similarity 0.6546 NPC80597
Remote Similarity 0.6546 NPC211572
Remote Similarity 0.6545 NPC5145
Remote Similarity 0.6537 NPC302191
Remote Similarity 0.6535 NPC275305
Remote Similarity 0.6535 NPC189812
Remote Similarity 0.6535 NPC37423
Remote Similarity 0.6535 NPC329688
Remote Similarity 0.6533 NPC49217
Remote Similarity 0.6531 NPC92796
Remote Similarity 0.6531 NPC135141
Remote Similarity 0.6528 NPC475112
Remote Similarity 0.6528 NPC291535
Remote Similarity 0.6528 NPC475085
Remote Similarity 0.6526 NPC70956
Remote Similarity 0.6526 NPC474188
Remote Similarity 0.6526 NPC141454
Remote Similarity 0.6526 NPC243834
Remote Similarity 0.6522 NPC156003
Remote Similarity 0.6522 NPC15102
Remote Similarity 0.652 NPC472443
Remote Similarity 0.6516 NPC208284
Remote Similarity 0.6516 NPC250129
Remote Similarity 0.6516 NPC63109
Remote Similarity 0.6516 NPC54981
Remote Similarity 0.6515 NPC159319
Remote Similarity 0.6515 NPC311276
Remote Similarity 0.6512 NPC475151
Remote Similarity 0.651 NPC187951
Remote Similarity 0.6507 NPC2497
Remote Similarity 0.6505 NPC243058
Remote Similarity 0.6504 NPC272174
Remote Similarity 0.6503 NPC179365
Remote Similarity 0.6503 NPC475450
Remote Similarity 0.65 NPC473181
Remote Similarity 0.65 NPC63751
Remote Similarity 0.6493 NPC99666
Remote Similarity 0.6489 NPC115611
Remote Similarity 0.6488 NPC300688
Remote Similarity 0.6485 NPC472123
Remote Similarity 0.6484 NPC243850
Remote Similarity 0.6481 NPC267423
Remote Similarity 0.6479 NPC242209
Remote Similarity 0.6477 NPC105818
Remote Similarity 0.6477 NPC24678
Remote Similarity 0.6476 NPC474896
Remote Similarity 0.6476 NPC206967
Remote Similarity 0.6473 NPC165201
Remote Similarity 0.6471 NPC199667
Remote Similarity 0.6471 NPC293472
Remote Similarity 0.6471 NPC475165
Remote Similarity 0.6471 NPC68354
Remote Similarity 0.6465 NPC18487
Remote Similarity 0.6465 NPC476167
Remote Similarity 0.6462 NPC476297
Remote Similarity 0.6458 NPC107836
Remote Similarity 0.6447 NPC67056
Remote Similarity 0.6447 NPC31097
Remote Similarity 0.6444 NPC476041
Remote Similarity 0.6444 NPC304926
Remote Similarity 0.6444 NPC160898
Remote Similarity 0.6444 NPC267811
Remote Similarity 0.6441 NPC9894
Remote Similarity 0.6439 NPC6093
Remote Similarity 0.6438 NPC476106
Remote Similarity 0.6438 NPC475288
Remote Similarity 0.6436 NPC6982
Remote Similarity 0.6435 NPC249040
Remote Similarity 0.6432 NPC32028
Remote Similarity 0.6432 NPC43787

Drug Structure

External Identifiers

TTD   DNCL001608
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   17751090
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  422.16
ALogP  1.2793
MLogP  3.55
XLogP  8.89
HDA  3
HBD  2
Rotatable Bonds  11
TPSA  48.91
RO5 Violation  1