Drug Information

Drug ID:  NPD4348
Drug Name:  
Molecular Formula:  C21H19ClN4O2
Canonical SMILES:  Clc1ccc2c(c1)n(C)c1c2c(CC(=O)N(C)C)nn(c1=O)c1ccccc1
Standard InCHI:  InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
Standard InCHIKey:  HJSQVJOROCIILI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4348

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 0.7876 NPC134657
Intermediate Similarity 0.7819 NPC133003
Intermediate Similarity 0.7753 NPC477887
Intermediate Similarity 0.7584 NPC281094
Intermediate Similarity 0.7565 NPC324091
Intermediate Similarity 0.7433 NPC161861
Intermediate Similarity 0.7432 NPC194881
Intermediate Similarity 0.7414 NPC238499
Intermediate Similarity 0.7394 NPC469529
Intermediate Similarity 0.7344 NPC470205
Intermediate Similarity 0.7326 NPC471943
Intermediate Similarity 0.7306 NPC21429
Intermediate Similarity 0.7303 NPC478186
Intermediate Similarity 0.7297 NPC478182
Intermediate Similarity 0.7291 NPC317701
Intermediate Similarity 0.7277 NPC471944
Intermediate Similarity 0.7268 NPC308931
Intermediate Similarity 0.7268 NPC99939
Intermediate Similarity 0.7263 NPC151635
Intermediate Similarity 0.724 NPC91179
Intermediate Similarity 0.7234 NPC65080
Intermediate Similarity 0.7231 NPC141612
Intermediate Similarity 0.7231 NPC17273
Intermediate Similarity 0.7231 NPC135601
Intermediate Similarity 0.7219 NPC56233
Intermediate Similarity 0.7219 NPC114637
Intermediate Similarity 0.7216 NPC477003
Intermediate Similarity 0.7188 NPC11126
Intermediate Similarity 0.7172 NPC476460
Intermediate Similarity 0.7165 NPC159125
Intermediate Similarity 0.7135 NPC293487
Intermediate Similarity 0.7128 NPC228835
Intermediate Similarity 0.7079 NPC277157
Intermediate Similarity 0.7071 NPC473666
Intermediate Similarity 0.7068 NPC252572
Intermediate Similarity 0.7062 NPC88110
Intermediate Similarity 0.7047 NPC234987
Intermediate Similarity 0.7037 NPC478183
Intermediate Similarity 0.703 NPC79356
Intermediate Similarity 0.703 NPC472116
Intermediate Similarity 0.703 NPC102592
Intermediate Similarity 0.7021 NPC478184
Intermediate Similarity 0.7021 NPC271797
Intermediate Similarity 0.7021 NPC21174
Remote Similarity 0.699 NPC143533
Remote Similarity 0.6984 NPC115232
Remote Similarity 0.697 NPC94752
Remote Similarity 0.697 NPC66210
Remote Similarity 0.6968 NPC478185
Remote Similarity 0.6965 NPC472292
Remote Similarity 0.6963 NPC91895
Remote Similarity 0.6963 NPC32534
Remote Similarity 0.6961 NPC470440
Remote Similarity 0.6959 NPC28848
Remote Similarity 0.6959 NPC14325
Remote Similarity 0.6954 NPC258480
Remote Similarity 0.6939 NPC191415
Remote Similarity 0.6939 NPC113626
Remote Similarity 0.6935 NPC17059
Remote Similarity 0.6927 NPC81535
Remote Similarity 0.6923 NPC248462
Remote Similarity 0.6912 NPC167710
Remote Similarity 0.6898 NPC299594
Remote Similarity 0.6898 NPC76982
Remote Similarity 0.6888 NPC73994
Remote Similarity 0.6888 NPC15840
Remote Similarity 0.6884 NPC478077
Remote Similarity 0.6881 NPC471386
Remote Similarity 0.6872 NPC157583
Remote Similarity 0.6872 NPC284775
Remote Similarity 0.6865 NPC472260
Remote Similarity 0.6863 NPC472293
Remote Similarity 0.6862 NPC477591
Remote Similarity 0.6854 NPC6865
Remote Similarity 0.6854 NPC471193
Remote Similarity 0.6854 NPC153980
Remote Similarity 0.6854 NPC471194
Remote Similarity 0.6851 NPC20144
Remote Similarity 0.6837 NPC12649
Remote Similarity 0.6828 NPC200743
Remote Similarity 0.6818 NPC102755
Remote Similarity 0.6818 NPC117027
Remote Similarity 0.6814 NPC294693
Remote Similarity 0.681 NPC471191
Remote Similarity 0.6808 NPC72956
Remote Similarity 0.6802 NPC24864
Remote Similarity 0.6798 NPC216550
Remote Similarity 0.6789 NPC242116
Remote Similarity 0.6784 NPC470003
Remote Similarity 0.6784 NPC472119
Remote Similarity 0.6769 NPC469938
Remote Similarity 0.6765 NPC81802
Remote Similarity 0.6765 NPC472210
Remote Similarity 0.6765 NPC304203
Remote Similarity 0.6765 NPC269886
Remote Similarity 0.6765 NPC247735
Remote Similarity 0.6765 NPC472295
Remote Similarity 0.6765 NPC326422
Remote Similarity 0.6763 NPC474318
Remote Similarity 0.6763 NPC153123
Remote Similarity 0.6763 NPC472296
Remote Similarity 0.6763 NPC472297
Remote Similarity 0.6763 NPC475914
Remote Similarity 0.6763 NPC268744
Remote Similarity 0.6763 NPC201266
Remote Similarity 0.6763 NPC220797
Remote Similarity 0.6763 NPC477004
Remote Similarity 0.6759 NPC322064
Remote Similarity 0.6757 NPC102664
Remote Similarity 0.6754 NPC271734
Remote Similarity 0.675 NPC472107
Remote Similarity 0.675 NPC79062
Remote Similarity 0.6749 NPC473763
Remote Similarity 0.6749 NPC117244
Remote Similarity 0.6746 NPC57398
Remote Similarity 0.6736 NPC70949
Remote Similarity 0.6731 NPC13456
Remote Similarity 0.6731 NPC269203
Remote Similarity 0.6731 NPC77241
Remote Similarity 0.6731 NPC166209
Remote Similarity 0.6719 NPC71132
Remote Similarity 0.6716 NPC311858
Remote Similarity 0.6702 NPC214106
Remote Similarity 0.6701 NPC83774
Remote Similarity 0.6701 NPC64436
Remote Similarity 0.6701 NPC116961
Remote Similarity 0.6685 NPC32002
Remote Similarity 0.6685 NPC104483
Remote Similarity 0.6685 NPC315348
Remote Similarity 0.6684 NPC80681
Remote Similarity 0.6683 NPC472323
Remote Similarity 0.6682 NPC471192
Remote Similarity 0.6667 NPC476464
Remote Similarity 0.6667 NPC315062
Remote Similarity 0.6652 NPC316411
Remote Similarity 0.665 NPC255909
Remote Similarity 0.665 NPC19692
Remote Similarity 0.665 NPC220151
Remote Similarity 0.6648 NPC325599
Remote Similarity 0.6636 NPC323969
Remote Similarity 0.6635 NPC474916
Remote Similarity 0.6634 NPC472113
Remote Similarity 0.6633 NPC469896
Remote Similarity 0.6633 NPC61011
Remote Similarity 0.6633 NPC16659
Remote Similarity 0.6618 NPC472112
Remote Similarity 0.6618 NPC128244
Remote Similarity 0.6618 NPC245916
Remote Similarity 0.6616 NPC237188
Remote Similarity 0.6613 NPC100726
Remote Similarity 0.6598 NPC470509
Remote Similarity 0.6596 NPC217021
Remote Similarity 0.6596 NPC470679
Remote Similarity 0.6594 NPC104712
Remote Similarity 0.6593 NPC471574
Remote Similarity 0.6593 NPC267853
Remote Similarity 0.6585 NPC129909
Remote Similarity 0.6583 NPC265710
Remote Similarity 0.6583 NPC219336
Remote Similarity 0.6582 NPC6982
Remote Similarity 0.657 NPC289299
Remote Similarity 0.657 NPC57994
Remote Similarity 0.6569 NPC111602
Remote Similarity 0.6569 NPC63199
Remote Similarity 0.6569 NPC196251
Remote Similarity 0.6569 NPC102338
Remote Similarity 0.6564 NPC244897
Remote Similarity 0.656 NPC477979
Remote Similarity 0.6543 NPC40070
Remote Similarity 0.6543 NPC473878
Remote Similarity 0.6542 NPC270918
Remote Similarity 0.6542 NPC54420
Remote Similarity 0.6535 NPC46895
Remote Similarity 0.6533 NPC145885
Remote Similarity 0.6533 NPC14113
Remote Similarity 0.6533 NPC240088
Remote Similarity 0.6533 NPC183662
Remote Similarity 0.6533 NPC192712
Remote Similarity 0.6533 NPC15573
Remote Similarity 0.6533 NPC84827
Remote Similarity 0.6533 NPC473380
Remote Similarity 0.6533 NPC217372
Remote Similarity 0.6524 NPC237414
Remote Similarity 0.6517 NPC470677
Remote Similarity 0.651 NPC475990
Remote Similarity 0.6507 NPC141454
Remote Similarity 0.6507 NPC227582
Remote Similarity 0.6502 NPC476341
Remote Similarity 0.6495 NPC265100
Remote Similarity 0.6492 NPC51054
Remote Similarity 0.6488 NPC175474
Remote Similarity 0.6488 NPC213629
Remote Similarity 0.6488 NPC221873
Remote Similarity 0.6488 NPC103119
Remote Similarity 0.6486 NPC136002
Remote Similarity 0.6484 NPC150259
Remote Similarity 0.6484 NPC314102
Remote Similarity 0.6484 NPC251722
Remote Similarity 0.6481 NPC162860
Remote Similarity 0.6481 NPC478158

Drug Structure

External Identifiers

TTD   DIB012122
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9930560
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  394.12
ALogP  -0.276
MLogP  3
XLogP  3.91
HDA  6
HBD  0
Rotatable Bonds  8
TPSA  57.91
RO5 Violation  0