Drug Information

Drug ID:  NPD3029
Drug Name:  
Molecular Formula:  C18H23F2N7O3
Canonical SMILES:  NC(=N)NOCCN=C(Cn1c(C)c[nH]c(=NCC(c2ccccc2)(F)F)c1=O)O
Standard InCHI:  InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
Standard InCHIKey:  IDCKXHIGLKQWMM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3029

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 0.7273 NPC220698
Intermediate Similarity 0.7239 NPC71684
Intermediate Similarity 0.7214 NPC325479
Intermediate Similarity 0.712 NPC275467
Intermediate Similarity 0.7083 NPC132636
Remote Similarity 0.6992 NPC470544
Remote Similarity 0.694 NPC470545
Remote Similarity 0.6912 NPC476990
Remote Similarity 0.6889 NPC470546
Remote Similarity 0.6866 NPC14672
Remote Similarity 0.6866 NPC315276
Remote Similarity 0.6866 NPC285926
Remote Similarity 0.6861 NPC202521
Remote Similarity 0.6842 NPC33742
Remote Similarity 0.6812 NPC252878
Remote Similarity 0.6786 NPC101719
Remote Similarity 0.6774 NPC472258
Remote Similarity 0.6763 NPC175726
Remote Similarity 0.6763 NPC474082
Remote Similarity 0.6763 NPC46427
Remote Similarity 0.6763 NPC6975
Remote Similarity 0.6759 NPC141050
Remote Similarity 0.6741 NPC239357
Remote Similarity 0.6714 NPC22746
Remote Similarity 0.6714 NPC222466
Remote Similarity 0.669 NPC319766
Remote Similarity 0.6667 NPC200964
Remote Similarity 0.6643 NPC111428
Remote Similarity 0.662 NPC477937
Remote Similarity 0.6615 NPC473498
Remote Similarity 0.6562 NPC329375
Remote Similarity 0.6552 NPC130309
Remote Similarity 0.6541 NPC1390
Remote Similarity 0.6541 NPC62104
Remote Similarity 0.6538 NPC473418
Remote Similarity 0.6528 NPC473322
Remote Similarity 0.6519 NPC35850
Remote Similarity 0.6519 NPC276949
Remote Similarity 0.6497 NPC473002
Remote Similarity 0.6489 NPC45033
Remote Similarity 0.6486 NPC314835
Remote Similarity 0.6478 NPC84317
Remote Similarity 0.6478 NPC324850
Remote Similarity 0.6456 NPC469903
Remote Similarity 0.6452 NPC13470
Remote Similarity 0.6438 NPC469898
Remote Similarity 0.6434 NPC474479
Remote Similarity 0.6429 NPC302169
Remote Similarity 0.6429 NPC471320
Remote Similarity 0.6429 NPC471319
Remote Similarity 0.6429 NPC27833
Remote Similarity 0.6414 NPC469666
Remote Similarity 0.641 NPC475168
Remote Similarity 0.641 NPC7817
Remote Similarity 0.6405 NPC315266
Remote Similarity 0.64 NPC7067
Remote Similarity 0.6398 NPC469901
Remote Similarity 0.6398 NPC154478
Remote Similarity 0.638 NPC22883
Remote Similarity 0.638 NPC217804
Remote Similarity 0.638 NPC210377
Remote Similarity 0.638 NPC5719
Remote Similarity 0.637 NPC200589
Remote Similarity 0.637 NPC275410
Remote Similarity 0.6364 NPC314114
Remote Similarity 0.6364 NPC471447
Remote Similarity 0.6358 NPC163392
Remote Similarity 0.6358 NPC239762
Remote Similarity 0.6351 NPC287401
Remote Similarity 0.6349 NPC161972
Remote Similarity 0.6349 NPC303045
Remote Similarity 0.6341 NPC15068
Remote Similarity 0.634 NPC52748
Remote Similarity 0.6335 NPC24617
Remote Similarity 0.6333 NPC127741
Remote Similarity 0.6333 NPC68865
Remote Similarity 0.6327 NPC255447
Remote Similarity 0.6323 NPC311658
Remote Similarity 0.6309 NPC248283
Remote Similarity 0.6303 NPC63040
Remote Similarity 0.6296 NPC473003
Remote Similarity 0.6296 NPC469243
Remote Similarity 0.6296 NPC114806
Remote Similarity 0.6296 NPC469902
Remote Similarity 0.6294 NPC283130
Remote Similarity 0.6294 NPC328683
Remote Similarity 0.6291 NPC178662
Remote Similarity 0.6291 NPC476133
Remote Similarity 0.6291 NPC92784
Remote Similarity 0.6291 NPC98424
Remote Similarity 0.6291 NPC470884
Remote Similarity 0.6289 NPC470902
Remote Similarity 0.6288 NPC143516
Remote Similarity 0.628 NPC138293
Remote Similarity 0.628 NPC113056
Remote Similarity 0.6275 NPC77905
Remote Similarity 0.6275 NPC161069
Remote Similarity 0.6266 NPC300443
Remote Similarity 0.6259 NPC300315
Remote Similarity 0.6258 NPC73655
Remote Similarity 0.6258 NPC68650
Remote Similarity 0.6257 NPC472999
Remote Similarity 0.625 NPC476259
Remote Similarity 0.625 NPC473580
Remote Similarity 0.625 NPC311242
Remote Similarity 0.6241 NPC130898
Remote Similarity 0.6241 NPC474973
Remote Similarity 0.6241 NPC474804
Remote Similarity 0.6241 NPC327481
Remote Similarity 0.624 NPC226438
Remote Similarity 0.6226 NPC473341
Remote Similarity 0.6225 NPC471264
Remote Similarity 0.6225 NPC471265
Remote Similarity 0.622 NPC108339
Remote Similarity 0.6209 NPC168113
Remote Similarity 0.6209 NPC469426
Remote Similarity 0.6209 NPC469427
Remote Similarity 0.6209 NPC269398
Remote Similarity 0.6209 NPC263493
Remote Similarity 0.6204 NPC474584
Remote Similarity 0.6196 NPC475544
Remote Similarity 0.6194 NPC209509
Remote Similarity 0.6184 NPC77992
Remote Similarity 0.6182 NPC223207
Remote Similarity 0.6179 NPC471638
Remote Similarity 0.6178 NPC324445
Remote Similarity 0.6178 NPC471820
Remote Similarity 0.6178 NPC471821
Remote Similarity 0.6178 NPC9373
Remote Similarity 0.6176 NPC319579
Remote Similarity 0.6174 NPC194857
Remote Similarity 0.6174 NPC32858
Remote Similarity 0.6174 NPC246079
Remote Similarity 0.6172 NPC25565
Remote Similarity 0.6169 NPC197682
Remote Similarity 0.6169 NPC468984
Remote Similarity 0.6169 NPC139326
Remote Similarity 0.6169 NPC176226
Remote Similarity 0.6168 NPC473000
Remote Similarity 0.6154 NPC262077
Remote Similarity 0.6148 NPC77294
Remote Similarity 0.6145 NPC304074
Remote Similarity 0.6145 NPC290755
Remote Similarity 0.6145 NPC471771
Remote Similarity 0.6144 NPC307357
Remote Similarity 0.6144 NPC46098
Remote Similarity 0.6144 NPC268841
Remote Similarity 0.614 NPC14849
Remote Similarity 0.6139 NPC2501
Remote Similarity 0.6136 NPC164859
Remote Similarity 0.6131 NPC198254
Remote Similarity 0.6131 NPC274198
Remote Similarity 0.6129 NPC315283
Remote Similarity 0.6129 NPC314388
Remote Similarity 0.6125 NPC122590
Remote Similarity 0.6124 NPC475439
Remote Similarity 0.6124 NPC473501
Remote Similarity 0.6115 NPC138775
Remote Similarity 0.6111 NPC245259
Remote Similarity 0.6105 NPC131450
Remote Similarity 0.6105 NPC147298
Remote Similarity 0.6105 NPC182057
Remote Similarity 0.6093 NPC474473
Remote Similarity 0.609 NPC113326
Remote Similarity 0.609 NPC471680
Remote Similarity 0.609 NPC313867
Remote Similarity 0.609 NPC194390
Remote Similarity 0.609 NPC201244
Remote Similarity 0.609 NPC224610
Remote Similarity 0.609 NPC5620
Remote Similarity 0.609 NPC88267
Remote Similarity 0.609 NPC477217
Remote Similarity 0.609 NPC316008
Remote Similarity 0.6078 NPC89489
Remote Similarity 0.6071 NPC280022
Remote Similarity 0.6071 NPC469904
Remote Similarity 0.6059 NPC248670
Remote Similarity 0.6056 NPC314992
Remote Similarity 0.6051 NPC314358
Remote Similarity 0.6045 NPC67043
Remote Similarity 0.6038 NPC254798
Remote Similarity 0.6036 NPC276506
Remote Similarity 0.6029 NPC473676
Remote Similarity 0.6028 NPC2265
Remote Similarity 0.6026 NPC476978
Remote Similarity 0.6023 NPC328611
Remote Similarity 0.6016 NPC469330
Remote Similarity 0.6014 NPC475013
Remote Similarity 0.6013 NPC135121
Remote Similarity 0.6 NPC471527
Remote Similarity 0.6 NPC262393
Remote Similarity 0.6 NPC476989
Remote Similarity 0.5988 NPC196243
Remote Similarity 0.5988 NPC469900
Remote Similarity 0.5988 NPC469975
Remote Similarity 0.5985 NPC470127
Remote Similarity 0.5976 NPC94167
Remote Similarity 0.5976 NPC172937
Remote Similarity 0.5976 NPC129486
Remote Similarity 0.5975 NPC105717

Drug Structure

External Identifiers

TTD   DNC010635
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9866964
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  423.18
ALogP  -2.0009
MLogP  2.12
XLogP  3.863
HDA  8
HBD  5
Rotatable Bonds  15
TPSA  148.42
RO5 Violation  0