Drug Information

Drug ID:  NPD2619
Drug Name:  
Molecular Formula:  C17H24F3N3O3S
Canonical SMILES:  OC(=Nc1ccc(cn1)C(F)(F)F)C1CCC(CC1)NS(=O)(=O)C(C)(C)C
Standard InCHI:  InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)
Standard InCHIKey:  WGEWUYACXPEFPO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2619

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 0.75 NPC471313
Intermediate Similarity 0.75 NPC471311
Intermediate Similarity 0.7312 NPC471322
Intermediate Similarity 0.7312 NPC324611
Intermediate Similarity 0.7225 NPC469897
Intermediate Similarity 0.7188 NPC475105
Intermediate Similarity 0.7188 NPC475090
Intermediate Similarity 0.7188 NPC329896
Intermediate Similarity 0.7175 NPC49954
Intermediate Similarity 0.7175 NPC474561
Intermediate Similarity 0.7125 NPC89490
Intermediate Similarity 0.7091 NPC471312
Intermediate Similarity 0.7079 NPC160105
Intermediate Similarity 0.7059 NPC84268
Intermediate Similarity 0.7052 NPC469763
Intermediate Similarity 0.7052 NPC25008
Intermediate Similarity 0.7052 NPC469760
Intermediate Similarity 0.7052 NPC469765
Intermediate Similarity 0.7052 NPC259644
Intermediate Similarity 0.7052 NPC469786
Intermediate Similarity 0.7052 NPC73952
Intermediate Similarity 0.7044 NPC166424
Intermediate Similarity 0.7044 NPC146373
Intermediate Similarity 0.7044 NPC245244
Intermediate Similarity 0.7029 NPC129721
Intermediate Similarity 0.7011 NPC212376
Intermediate Similarity 0.7011 NPC80597
Intermediate Similarity 0.7011 NPC75540
Intermediate Similarity 0.7011 NPC211572
Intermediate Similarity 0.7011 NPC70922
Intermediate Similarity 0.7006 NPC282231
Remote Similarity 0.6995 NPC248454
Remote Similarity 0.6981 NPC27740
Remote Similarity 0.6949 NPC279918
Remote Similarity 0.6944 NPC63751
Remote Similarity 0.6932 NPC469762
Remote Similarity 0.6923 NPC314603
Remote Similarity 0.6918 NPC290094
Remote Similarity 0.689 NPC101165
Remote Similarity 0.6875 NPC469785
Remote Similarity 0.6872 NPC311276
Remote Similarity 0.6872 NPC78375
Remote Similarity 0.6872 NPC476446
Remote Similarity 0.6872 NPC469813
Remote Similarity 0.6872 NPC194640
Remote Similarity 0.6852 NPC306397
Remote Similarity 0.6852 NPC212125
Remote Similarity 0.6845 NPC163055
Remote Similarity 0.6829 NPC282398
Remote Similarity 0.6829 NPC315320
Remote Similarity 0.6806 NPC95783
Remote Similarity 0.6802 NPC314372
Remote Similarity 0.6796 NPC54988
Remote Similarity 0.6796 NPC98187
Remote Similarity 0.6792 NPC182570
Remote Similarity 0.6792 NPC48564
Remote Similarity 0.6792 NPC265605
Remote Similarity 0.679 NPC169625
Remote Similarity 0.679 NPC202957
Remote Similarity 0.6788 NPC256893
Remote Similarity 0.6758 NPC201700
Remote Similarity 0.6752 NPC297486
Remote Similarity 0.6752 NPC240136
Remote Similarity 0.6752 NPC471402
Remote Similarity 0.6744 NPC471323
Remote Similarity 0.674 NPC471178
Remote Similarity 0.674 NPC41333
Remote Similarity 0.6732 NPC27802
Remote Similarity 0.6722 NPC59779
Remote Similarity 0.6722 NPC471177
Remote Similarity 0.6722 NPC124542
Remote Similarity 0.672 NPC59269
Remote Similarity 0.6709 NPC91958
Remote Similarity 0.6704 NPC230869
Remote Similarity 0.6702 NPC233936
Remote Similarity 0.6686 NPC190296
Remote Similarity 0.6686 NPC477977
Remote Similarity 0.6685 NPC89562
Remote Similarity 0.6685 NPC40779
Remote Similarity 0.6685 NPC474217
Remote Similarity 0.6685 NPC473057
Remote Similarity 0.6684 NPC163421
Remote Similarity 0.6684 NPC188387
Remote Similarity 0.6667 NPC476322
Remote Similarity 0.6649 NPC473342
Remote Similarity 0.6649 NPC477167
Remote Similarity 0.6648 NPC24678
Remote Similarity 0.6648 NPC105818
Remote Similarity 0.6647 NPC322488
Remote Similarity 0.6633 NPC469308
Remote Similarity 0.663 NPC71079
Remote Similarity 0.663 NPC194411
Remote Similarity 0.6629 NPC471957
Remote Similarity 0.6627 NPC29702
Remote Similarity 0.6615 NPC317030
Remote Similarity 0.6613 NPC317054
Remote Similarity 0.661 NPC470233
Remote Similarity 0.6604 NPC143603
Remote Similarity 0.6596 NPC213468
Remote Similarity 0.6596 NPC248462
Remote Similarity 0.6592 NPC285469
Remote Similarity 0.6588 NPC314102
Remote Similarity 0.6588 NPC251722
Remote Similarity 0.6578 NPC267885
Remote Similarity 0.6575 NPC131718
Remote Similarity 0.6562 NPC474707
Remote Similarity 0.6562 NPC94752
Remote Similarity 0.6559 NPC313730
Remote Similarity 0.6557 NPC477975
Remote Similarity 0.6557 NPC85918
Remote Similarity 0.6556 NPC212742
Remote Similarity 0.6545 NPC278451
Remote Similarity 0.6545 NPC165370
Remote Similarity 0.6543 NPC329825
Remote Similarity 0.6543 NPC151939
Remote Similarity 0.6543 NPC68354
Remote Similarity 0.6538 NPC16667
Remote Similarity 0.6536 NPC76540
Remote Similarity 0.6528 NPC204565
Remote Similarity 0.6524 NPC469938
Remote Similarity 0.6524 NPC110500
Remote Similarity 0.6524 NPC203468
Remote Similarity 0.6524 NPC329688
Remote Similarity 0.6524 NPC189812
Remote Similarity 0.6524 NPC37423
Remote Similarity 0.6524 NPC275305
Remote Similarity 0.6524 NPC149155
Remote Similarity 0.6522 NPC49217
Remote Similarity 0.6522 NPC127730
Remote Similarity 0.6522 NPC34300
Remote Similarity 0.6522 NPC278366
Remote Similarity 0.6519 NPC56765
Remote Similarity 0.6517 NPC216713
Remote Similarity 0.6514 NPC159856
Remote Similarity 0.6512 NPC315348
Remote Similarity 0.6512 NPC32002
Remote Similarity 0.6512 NPC316811
Remote Similarity 0.651 NPC15102
Remote Similarity 0.6508 NPC248041
Remote Similarity 0.6508 NPC126709
Remote Similarity 0.6503 NPC46358
Remote Similarity 0.6503 NPC162268
Remote Similarity 0.6495 NPC173028
Remote Similarity 0.6495 NPC213629
Remote Similarity 0.6495 NPC65215
Remote Similarity 0.6492 NPC472110
Remote Similarity 0.6492 NPC472109
Remote Similarity 0.6491 NPC65408
Remote Similarity 0.6489 NPC203754
Remote Similarity 0.6489 NPC150048
Remote Similarity 0.6486 NPC317430
Remote Similarity 0.6486 NPC78020
Remote Similarity 0.648 NPC477166
Remote Similarity 0.648 NPC304187
Remote Similarity 0.6477 NPC235684
Remote Similarity 0.6474 NPC314491
Remote Similarity 0.6474 NPC469784
Remote Similarity 0.6474 NPC469779
Remote Similarity 0.6474 NPC469768
Remote Similarity 0.6474 NPC469780
Remote Similarity 0.6474 NPC300688
Remote Similarity 0.6474 NPC469783
Remote Similarity 0.6474 NPC469767
Remote Similarity 0.6474 NPC469761
Remote Similarity 0.6471 NPC259545
Remote Similarity 0.6471 NPC472123
Remote Similarity 0.6467 NPC476131
Remote Similarity 0.6458 NPC228835
Remote Similarity 0.6458 NPC285923
Remote Similarity 0.6448 NPC470203
Remote Similarity 0.6441 NPC477974
Remote Similarity 0.6437 NPC476454
Remote Similarity 0.6437 NPC469766
Remote Similarity 0.6432 NPC108469
Remote Similarity 0.6429 NPC135141
Remote Similarity 0.6429 NPC476685
Remote Similarity 0.6429 NPC69914
Remote Similarity 0.6429 NPC92796
Remote Similarity 0.6429 NPC476689
Remote Similarity 0.6429 NPC476687
Remote Similarity 0.6421 NPC283219
Remote Similarity 0.6421 NPC176199
Remote Similarity 0.6421 NPC232340
Remote Similarity 0.6421 NPC215795
Remote Similarity 0.6416 NPC73767
Remote Similarity 0.6413 NPC102423
Remote Similarity 0.6413 NPC97367
Remote Similarity 0.641 NPC321708
Remote Similarity 0.641 NPC472289
Remote Similarity 0.6409 NPC476464
Remote Similarity 0.6395 NPC84911
Remote Similarity 0.6394 NPC31385
Remote Similarity 0.6394 NPC110602
Remote Similarity 0.6394 NPC75726
Remote Similarity 0.6394 NPC471603
Remote Similarity 0.6393 NPC470204
Remote Similarity 0.6392 NPC62749
Remote Similarity 0.6389 NPC200214
Remote Similarity 0.6384 NPC143872
Remote Similarity 0.6383 NPC477976

Drug Structure

External Identifiers

TTD   DCL001251
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   20629114
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.15
ALogP  0.8537
MLogP  2.23
XLogP  3.741
HDA  6
HBD  2
Rotatable Bonds  13
TPSA  100.03
RO5 Violation  0