Drug Information

Drug ID:  NPD4318
Drug Name:  
Molecular Formula:  C21H16FN3OS
Canonical SMILES:  Fc1ccc(cc1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)S(=O)C
Standard InCHI:  InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
Standard InCHIKey:  CDMGBJANTYXAIV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4318

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
High Similarity 1.0 NPC469308
Intermediate Similarity 0.8054 NPC317054
Intermediate Similarity 0.7767 NPC471603
Intermediate Similarity 0.7717 NPC470203
Intermediate Similarity 0.7663 NPC470204
Intermediate Similarity 0.7486 NPC325903
Intermediate Similarity 0.7473 NPC122141
Intermediate Similarity 0.7459 NPC114209
Intermediate Similarity 0.7363 NPC201380
Intermediate Similarity 0.7363 NPC179787
Intermediate Similarity 0.7337 NPC470233
Intermediate Similarity 0.7322 NPC321911
Intermediate Similarity 0.7308 NPC63545
Intermediate Similarity 0.7268 NPC469811
Intermediate Similarity 0.7249 NPC225018
Intermediate Similarity 0.7211 NPC317105
Intermediate Similarity 0.7208 NPC307191
Intermediate Similarity 0.7181 NPC236711
Intermediate Similarity 0.7143 NPC300238
Intermediate Similarity 0.7092 NPC280852
Intermediate Similarity 0.7075 NPC116555
Intermediate Similarity 0.7074 NPC39092
Intermediate Similarity 0.7074 NPC476219
Intermediate Similarity 0.7062 NPC91895
Intermediate Similarity 0.7005 NPC53947
Remote Similarity 0.699 NPC314557
Remote Similarity 0.6989 NPC470111
Remote Similarity 0.6984 NPC476297
Remote Similarity 0.6973 NPC204141
Remote Similarity 0.6972 NPC267811
Remote Similarity 0.6968 NPC470823
Remote Similarity 0.6968 NPC216713
Remote Similarity 0.6965 NPC108011
Remote Similarity 0.6963 NPC474791
Remote Similarity 0.6935 NPC143872
Remote Similarity 0.6935 NPC288838
Remote Similarity 0.6927 NPC215584
Remote Similarity 0.6927 NPC44773
Remote Similarity 0.6919 NPC315715
Remote Similarity 0.6906 NPC216159
Remote Similarity 0.6898 NPC471957
Remote Similarity 0.6862 NPC282531
Remote Similarity 0.6853 NPC82331
Remote Similarity 0.6848 NPC469761
Remote Similarity 0.6848 NPC469779
Remote Similarity 0.6848 NPC115611
Remote Similarity 0.6848 NPC469780
Remote Similarity 0.6848 NPC284635
Remote Similarity 0.6848 NPC469767
Remote Similarity 0.6848 NPC469783
Remote Similarity 0.6848 NPC469768
Remote Similarity 0.6848 NPC469784
Remote Similarity 0.6842 NPC200214
Remote Similarity 0.6834 NPC474958
Remote Similarity 0.6823 NPC216643
Remote Similarity 0.6821 NPC274229
Remote Similarity 0.6816 NPC16659
Remote Similarity 0.6811 NPC469766
Remote Similarity 0.6793 NPC73767
Remote Similarity 0.6788 NPC56765
Remote Similarity 0.6788 NPC135141
Remote Similarity 0.6788 NPC92796
Remote Similarity 0.6776 NPC84911
Remote Similarity 0.6769 NPC478182
Remote Similarity 0.6766 NPC265710
Remote Similarity 0.6742 NPC173344
Remote Similarity 0.6737 NPC40070
Remote Similarity 0.6733 NPC164228
Remote Similarity 0.6721 NPC96102
Remote Similarity 0.6721 NPC261195
Remote Similarity 0.6721 NPC29886
Remote Similarity 0.6718 NPC478185
Remote Similarity 0.6717 NPC97343
Remote Similarity 0.6716 NPC473380
Remote Similarity 0.6716 NPC248454
Remote Similarity 0.6716 NPC240088
Remote Similarity 0.6715 NPC231536
Remote Similarity 0.6712 NPC149014
Remote Similarity 0.6711 NPC130570
Remote Similarity 0.6703 NPC110126
Remote Similarity 0.6702 NPC314372
Remote Similarity 0.6701 NPC49217
Remote Similarity 0.67 NPC471579
Remote Similarity 0.6697 NPC147810
Remote Similarity 0.6685 NPC314102
Remote Similarity 0.6685 NPC251722
Remote Similarity 0.6685 NPC105127
Remote Similarity 0.6684 NPC190296
Remote Similarity 0.6684 NPC478184
Remote Similarity 0.6667 NPC198988
Remote Similarity 0.6652 NPC77022
Remote Similarity 0.6649 NPC24678
Remote Similarity 0.6649 NPC148592
Remote Similarity 0.6649 NPC286427
Remote Similarity 0.6649 NPC105818
Remote Similarity 0.6649 NPC469897
Remote Similarity 0.6632 NPC120070
Remote Similarity 0.663 NPC325252
Remote Similarity 0.6622 NPC216221
Remote Similarity 0.6618 NPC191415
Remote Similarity 0.6615 NPC206819
Remote Similarity 0.6615 NPC293487
Remote Similarity 0.6615 NPC41257
Remote Similarity 0.6615 NPC318065
Remote Similarity 0.6613 NPC88097
Remote Similarity 0.6606 NPC282247
Remote Similarity 0.6595 NPC125746
Remote Similarity 0.6593 NPC82295
Remote Similarity 0.6585 NPC163055
Remote Similarity 0.6582 NPC229173
Remote Similarity 0.658 NPC935
Remote Similarity 0.658 NPC469786
Remote Similarity 0.658 NPC267078
Remote Similarity 0.658 NPC259644
Remote Similarity 0.658 NPC25008
Remote Similarity 0.658 NPC469760
Remote Similarity 0.658 NPC469763
Remote Similarity 0.658 NPC73952
Remote Similarity 0.658 NPC469765
Remote Similarity 0.6578 NPC279081
Remote Similarity 0.6571 NPC324149
Remote Similarity 0.6553 NPC284678
Remote Similarity 0.6552 NPC474357
Remote Similarity 0.6548 NPC253687
Remote Similarity 0.6546 NPC212376
Remote Similarity 0.6546 NPC75540
Remote Similarity 0.6546 NPC80597
Remote Similarity 0.6546 NPC70922
Remote Similarity 0.6546 NPC211572
Remote Similarity 0.654 NPC326422
Remote Similarity 0.6537 NPC470323
Remote Similarity 0.6533 NPC478183
Remote Similarity 0.6531 NPC477591
Remote Similarity 0.653 NPC66699
Remote Similarity 0.6526 NPC159856
Remote Similarity 0.6515 NPC247987
Remote Similarity 0.6515 NPC90723
Remote Similarity 0.6508 NPC42483
Remote Similarity 0.6505 NPC48938
Remote Similarity 0.6505 NPC102755
Remote Similarity 0.6503 NPC101165
Remote Similarity 0.65 NPC63751
Remote Similarity 0.6489 NPC2949
Remote Similarity 0.6489 NPC230002
Remote Similarity 0.6489 NPC59084
Remote Similarity 0.6486 NPC31385
Remote Similarity 0.6486 NPC75726
Remote Similarity 0.6486 NPC110602
Remote Similarity 0.6484 NPC175916
Remote Similarity 0.6482 NPC280864
Remote Similarity 0.6482 NPC17751
Remote Similarity 0.6471 NPC59269
Remote Similarity 0.6468 NPC194411
Remote Similarity 0.6455 NPC63157
Remote Similarity 0.6455 NPC473868
Remote Similarity 0.645 NPC56233
Remote Similarity 0.6447 NPC474880
Remote Similarity 0.6447 NPC475990
Remote Similarity 0.6447 NPC221786
Remote Similarity 0.6442 NPC308931
Remote Similarity 0.6442 NPC15102
Remote Similarity 0.6442 NPC99939
Remote Similarity 0.6441 NPC124636
Remote Similarity 0.6441 NPC54981
Remote Similarity 0.644 NPC285731
Remote Similarity 0.644 NPC470440
Remote Similarity 0.6432 NPC294693
Remote Similarity 0.6429 NPC469785
Remote Similarity 0.6422 NPC317701
Remote Similarity 0.6422 NPC69843
Remote Similarity 0.6417 NPC150259
Remote Similarity 0.6413 NPC193370
Remote Similarity 0.6413 NPC475450
Remote Similarity 0.6411 NPC62749
Remote Similarity 0.6404 NPC477611
Remote Similarity 0.6402 NPC316756
Remote Similarity 0.6396 NPC469762
Remote Similarity 0.6393 NPC475070
Remote Similarity 0.6392 NPC33421
Remote Similarity 0.6386 NPC32534
Remote Similarity 0.6386 NPC474897
Remote Similarity 0.6378 NPC473930
Remote Similarity 0.6373 NPC37423
Remote Similarity 0.6373 NPC21605
Remote Similarity 0.6373 NPC275305
Remote Similarity 0.6372 NPC272483
Remote Similarity 0.6368 NPC49954
Remote Similarity 0.6368 NPC474561
Remote Similarity 0.6364 NPC218268
Remote Similarity 0.6359 NPC22079
Remote Similarity 0.6359 NPC469975
Remote Similarity 0.6354 NPC86288
Remote Similarity 0.6351 NPC472289
Remote Similarity 0.635 NPC311276
Remote Similarity 0.6343 NPC265576
Remote Similarity 0.6337 NPC201700
Remote Similarity 0.6335 NPC20144
Remote Similarity 0.6333 NPC46358
Remote Similarity 0.6333 NPC135601
Remote Similarity 0.6333 NPC141612

Drug Structure

External Identifiers

TTD   DNC001280
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   176155
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  377.10
ALogP  -0.3596
MLogP  3.11
XLogP  3.874
HDA  4
HBD  1
Rotatable Bonds  6
TPSA  77.85
RO5 Violation  0