Drug Information

Drug ID:  NPD3821
Drug Name:  
Molecular Formula:  C20H19F2N3O5
Canonical SMILES:  Fc1ccc(c(c1)F)CN=C(c1cn2C[C@@H]3OCC[C@H](N3C(=O)c2c(c1=O)[O-])C)O
Standard InCHI:  InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/p-1/t10-,15+/m1/s1
Standard InCHIKey:  RHWKPHLQXYSBKR-BMIGLBTASA-M
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3821

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 0.7115 NPC77992
Remote Similarity 0.6824 NPC220698
Remote Similarity 0.6803 NPC239357
Remote Similarity 0.6795 NPC325479
Remote Similarity 0.6667 NPC246412
Remote Similarity 0.6645 NPC319766
Remote Similarity 0.6627 NPC13470
Remote Similarity 0.6626 NPC315283
Remote Similarity 0.6626 NPC314388
Remote Similarity 0.6604 NPC248283
Remote Similarity 0.6603 NPC469666
Remote Similarity 0.6601 NPC175726
Remote Similarity 0.6601 NPC474082
Remote Similarity 0.6585 NPC316008
Remote Similarity 0.6585 NPC313867
Remote Similarity 0.6585 NPC201244
Remote Similarity 0.6585 NPC477217
Remote Similarity 0.6584 NPC476133
Remote Similarity 0.6584 NPC98424
Remote Similarity 0.6584 NPC178662
Remote Similarity 0.6584 NPC92784
Remote Similarity 0.6584 NPC470884
Remote Similarity 0.6575 NPC275410
Remote Similarity 0.6545 NPC314358
Remote Similarity 0.6543 NPC46098
Remote Similarity 0.6543 NPC268841
Remote Similarity 0.6543 NPC239762
Remote Similarity 0.6543 NPC163392
Remote Similarity 0.6543 NPC307357
Remote Similarity 0.6522 NPC471265
Remote Similarity 0.6522 NPC68865
Remote Similarity 0.6522 NPC471264
Remote Similarity 0.6513 NPC27833
Remote Similarity 0.6506 NPC135121
Remote Similarity 0.6503 NPC469427
Remote Similarity 0.6503 NPC269398
Remote Similarity 0.6503 NPC469426
Remote Similarity 0.6503 NPC263493
Remote Similarity 0.6497 NPC81092
Remote Similarity 0.6497 NPC103605
Remote Similarity 0.6485 NPC209509
Remote Similarity 0.6478 NPC246079
Remote Similarity 0.6467 NPC470544
Remote Similarity 0.6463 NPC176226
Remote Similarity 0.6463 NPC139326
Remote Similarity 0.6456 NPC179224
Remote Similarity 0.6452 NPC22746
Remote Similarity 0.6429 NPC254798
Remote Similarity 0.6425 NPC248670
Remote Similarity 0.6424 NPC470545
Remote Similarity 0.642 NPC127741
Remote Similarity 0.6412 NPC473341
Remote Similarity 0.6407 NPC145113
Remote Similarity 0.6389 NPC158277
Remote Similarity 0.6386 NPC471680
Remote Similarity 0.6386 NPC266741
Remote Similarity 0.6383 NPC129909
Remote Similarity 0.6382 NPC470546
Remote Similarity 0.6375 NPC8761
Remote Similarity 0.6375 NPC44805
Remote Similarity 0.6374 NPC39431
Remote Similarity 0.6369 NPC9373
Remote Similarity 0.6364 NPC202521
Remote Similarity 0.6358 NPC14672
Remote Similarity 0.6358 NPC285926
Remote Similarity 0.6358 NPC315276
Remote Similarity 0.6347 NPC81026
Remote Similarity 0.6345 NPC471447
Remote Similarity 0.6341 NPC476259
Remote Similarity 0.6335 NPC287401
Remote Similarity 0.6333 NPC33742
Remote Similarity 0.6324 NPC470003
Remote Similarity 0.6323 NPC252878
Remote Similarity 0.6319 NPC138365
Remote Similarity 0.6319 NPC43755
Remote Similarity 0.6313 NPC40234
Remote Similarity 0.6312 NPC157311
Remote Similarity 0.6307 NPC471051
Remote Similarity 0.6307 NPC471053
Remote Similarity 0.6307 NPC471052
Remote Similarity 0.6306 NPC477249
Remote Similarity 0.6306 NPC477248
Remote Similarity 0.6303 NPC168113
Remote Similarity 0.6299 NPC476990
Remote Similarity 0.6299 NPC302169
Remote Similarity 0.6298 NPC279871
Remote Similarity 0.6296 NPC474473
Remote Similarity 0.6294 NPC7817
Remote Similarity 0.6294 NPC475168
Remote Similarity 0.6294 NPC473491
Remote Similarity 0.6287 NPC5620
Remote Similarity 0.6282 NPC6975
Remote Similarity 0.6282 NPC46427
Remote Similarity 0.6272 NPC105717
Remote Similarity 0.6265 NPC161069
Remote Similarity 0.6265 NPC197682
Remote Similarity 0.6258 NPC29650
Remote Similarity 0.6258 NPC314192
Remote Similarity 0.6258 NPC71684
Remote Similarity 0.6257 NPC162104
Remote Similarity 0.6257 NPC315388
Remote Similarity 0.625 NPC473804
Remote Similarity 0.6243 NPC471132
Remote Similarity 0.6229 NPC469898
Remote Similarity 0.6215 NPC289776
Remote Similarity 0.6215 NPC133470
Remote Similarity 0.6215 NPC191863
Remote Similarity 0.6213 NPC119569
Remote Similarity 0.6213 NPC329761
Remote Similarity 0.6213 NPC225648
Remote Similarity 0.6203 NPC474479
Remote Similarity 0.6201 NPC294516
Remote Similarity 0.6201 NPC107938
Remote Similarity 0.6196 NPC269750
Remote Similarity 0.6196 NPC194671
Remote Similarity 0.6194 NPC200964
Remote Similarity 0.6193 NPC154478
Remote Similarity 0.6193 NPC469901
Remote Similarity 0.6188 NPC473322
Remote Similarity 0.6188 NPC230611
Remote Similarity 0.6185 NPC470902
Remote Similarity 0.618 NPC138293
Remote Similarity 0.618 NPC113056
Remote Similarity 0.618 NPC189116
Remote Similarity 0.6176 NPC240848
Remote Similarity 0.6176 NPC471820
Remote Similarity 0.6176 NPC471821
Remote Similarity 0.6175 NPC50016
Remote Similarity 0.6173 NPC257390
Remote Similarity 0.6171 NPC84317
Remote Similarity 0.617 NPC311858
Remote Similarity 0.6168 NPC470301
Remote Similarity 0.6164 NPC136453
Remote Similarity 0.6164 NPC473418
Remote Similarity 0.6154 NPC262077
Remote Similarity 0.6154 NPC192674
Remote Similarity 0.615 NPC294951
Remote Similarity 0.614 NPC129666
Remote Similarity 0.6133 NPC65080
Remote Similarity 0.6133 NPC475204
Remote Similarity 0.6133 NPC475123
Remote Similarity 0.6127 NPC286551
Remote Similarity 0.6125 NPC239990
Remote Similarity 0.6125 NPC89923
Remote Similarity 0.6125 NPC152850
Remote Similarity 0.6125 NPC71933
Remote Similarity 0.6125 NPC105114
Remote Similarity 0.612 NPC473402
Remote Similarity 0.612 NPC159767
Remote Similarity 0.612 NPC473354
Remote Similarity 0.612 NPC155506
Remote Similarity 0.612 NPC476227
Remote Similarity 0.6118 NPC138775
Remote Similarity 0.6111 NPC130309
Remote Similarity 0.6105 NPC61435
Remote Similarity 0.6101 NPC101719
Remote Similarity 0.6087 NPC111428
Remote Similarity 0.6085 NPC291759
Remote Similarity 0.6084 NPC242159
Remote Similarity 0.6084 NPC313694
Remote Similarity 0.608 NPC197743
Remote Similarity 0.608 NPC297145
Remote Similarity 0.6076 NPC477163
Remote Similarity 0.6066 NPC137627
Remote Similarity 0.6066 NPC273755
Remote Similarity 0.6066 NPC306804
Remote Similarity 0.6064 NPC471049
Remote Similarity 0.6064 NPC471050
Remote Similarity 0.6064 NPC471048
Remote Similarity 0.6057 NPC244509
Remote Similarity 0.6056 NPC254700
Remote Similarity 0.6054 NPC28848
Remote Similarity 0.6054 NPC14325
Remote Similarity 0.6053 NPC35850
Remote Similarity 0.6053 NPC276949
Remote Similarity 0.6045 NPC244336
Remote Similarity 0.6044 NPC46009
Remote Similarity 0.6038 NPC222466
Remote Similarity 0.6036 NPC476978
Remote Similarity 0.6036 NPC52748
Remote Similarity 0.6033 NPC477462
Remote Similarity 0.6032 NPC133591
Remote Similarity 0.6022 NPC45037
Remote Similarity 0.6022 NPC475421
Remote Similarity 0.6014 NPC474804
Remote Similarity 0.6014 NPC474973
Remote Similarity 0.6014 NPC130898
Remote Similarity 0.6012 NPC255447
Remote Similarity 0.6012 NPC476989
Remote Similarity 0.6011 NPC471527
Remote Similarity 0.6011 NPC318183
Remote Similarity 0.6 NPC473002
Remote Similarity 0.6 NPC38823
Remote Similarity 0.6 NPC207033
Remote Similarity 0.6 NPC4974
Remote Similarity 0.599 NPC163961
Remote Similarity 0.599 NPC471196
Remote Similarity 0.599 NPC473305
Remote Similarity 0.599 NPC471195
Remote Similarity 0.5989 NPC472999

Drug Structure

External Identifiers

TTD   DCL000408
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46216142
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  418.12
ALogP  -1.9747
MLogP  2.56
XLogP  3.39
HDA  8
HBD  1
Rotatable Bonds  8
TPSA  105.5
RO5 Violation  0