Drug Information

Drug ID:  NPD2316
Drug Name:  
Molecular Formula:  C17H13ClN4
Canonical SMILES:  Clc1cccc(c1)C(n1cncc1)c1ccc2c(c1)[nH]cn2
Standard InCHI:  InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
Standard InCHIKey:  UGFHIPBXIWJXNA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2316

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 0.8023 NPC300238
Intermediate Similarity 0.7772 NPC314058
Intermediate Similarity 0.7772 NPC316018
Intermediate Similarity 0.7772 NPC315617
Intermediate Similarity 0.7772 NPC316359
Intermediate Similarity 0.7771 NPC114209
Intermediate Similarity 0.7735 NPC470203
Intermediate Similarity 0.7713 NPC314919
Intermediate Similarity 0.768 NPC470204
Intermediate Similarity 0.7594 NPC317054
Intermediate Similarity 0.7539 NPC471609
Intermediate Similarity 0.7486 NPC122141
Intermediate Similarity 0.7432 NPC477591
Intermediate Similarity 0.7416 NPC288838
Intermediate Similarity 0.7405 NPC317105
Intermediate Similarity 0.7403 NPC325903
Intermediate Similarity 0.733 NPC116555
Intermediate Similarity 0.7293 NPC53947
Intermediate Similarity 0.7278 NPC469811
Intermediate Similarity 0.7277 NPC280852
Intermediate Similarity 0.7268 NPC83381
Intermediate Similarity 0.7238 NPC321911
Intermediate Similarity 0.7222 NPC143872
Intermediate Similarity 0.7222 NPC63545
Intermediate Similarity 0.7217 NPC267811
Intermediate Similarity 0.7216 NPC307191
Intermediate Similarity 0.7206 NPC469308
Intermediate Similarity 0.7182 NPC201380
Intermediate Similarity 0.7182 NPC179787
Intermediate Similarity 0.7165 NPC16659
Intermediate Similarity 0.715 NPC240088
Intermediate Similarity 0.715 NPC473380
Intermediate Similarity 0.7143 NPC282531
Intermediate Similarity 0.7113 NPC265710
Intermediate Similarity 0.7102 NPC216159
Intermediate Similarity 0.7097 NPC216643
Intermediate Similarity 0.7095 NPC476454
Intermediate Similarity 0.7074 NPC225018
Intermediate Similarity 0.7072 NPC204141
Intermediate Similarity 0.7059 NPC135141
Intermediate Similarity 0.7059 NPC92796
Intermediate Similarity 0.7021 NPC44773
Intermediate Similarity 0.7021 NPC215584
Remote Similarity 0.6995 NPC282247
Remote Similarity 0.6989 NPC476219
Remote Similarity 0.6989 NPC476297
Remote Similarity 0.6981 NPC54981
Remote Similarity 0.6968 NPC318065
Remote Similarity 0.6968 NPC56765
Remote Similarity 0.6968 NPC206819
Remote Similarity 0.6963 NPC49217
Remote Similarity 0.6915 NPC236711
Remote Similarity 0.691 NPC96102
Remote Similarity 0.6895 NPC253687
Remote Similarity 0.6889 NPC110126
Remote Similarity 0.6889 NPC73767
Remote Similarity 0.6884 NPC108011
Remote Similarity 0.6872 NPC105127
Remote Similarity 0.6872 NPC125746
Remote Similarity 0.6872 NPC84911
Remote Similarity 0.6869 NPC471603
Remote Similarity 0.6862 NPC476464
Remote Similarity 0.6851 NPC469783
Remote Similarity 0.6851 NPC469761
Remote Similarity 0.6851 NPC469768
Remote Similarity 0.6851 NPC469784
Remote Similarity 0.6851 NPC469779
Remote Similarity 0.6851 NPC469767
Remote Similarity 0.6851 NPC469780
Remote Similarity 0.684 NPC71238
Remote Similarity 0.6821 NPC477611
Remote Similarity 0.6816 NPC29886
Remote Similarity 0.6816 NPC261195
Remote Similarity 0.6813 NPC469766
Remote Similarity 0.6802 NPC59269
Remote Similarity 0.68 NPC267078
Remote Similarity 0.68 NPC935
Remote Similarity 0.6798 NPC231536
Remote Similarity 0.6791 NPC470233
Remote Similarity 0.6789 NPC41257
Remote Similarity 0.6786 NPC69843
Remote Similarity 0.678 NPC82295
Remote Similarity 0.6776 NPC42483
Remote Similarity 0.6771 NPC90723
Remote Similarity 0.677 NPC474357
Remote Similarity 0.6766 NPC15102
Remote Similarity 0.6766 NPC99939
Remote Similarity 0.6766 NPC308931
Remote Similarity 0.6758 NPC279081
Remote Similarity 0.6758 NPC115611
Remote Similarity 0.6756 NPC470323
Remote Similarity 0.6754 NPC229173
Remote Similarity 0.6751 NPC474958
Remote Similarity 0.6737 NPC286427
Remote Similarity 0.6736 NPC17751
Remote Similarity 0.6736 NPC274229
Remote Similarity 0.6736 NPC280864
Remote Similarity 0.6718 NPC194411
Remote Similarity 0.6718 NPC97343
Remote Similarity 0.6703 NPC32002
Remote Similarity 0.6703 NPC315348
Remote Similarity 0.6702 NPC221786
Remote Similarity 0.6702 NPC475990
Remote Similarity 0.6702 NPC474880
Remote Similarity 0.6699 NPC188821
Remote Similarity 0.6699 NPC474180
Remote Similarity 0.6685 NPC190296
Remote Similarity 0.6684 NPC82331
Remote Similarity 0.6667 NPC284635
Remote Similarity 0.6667 NPC230002
Remote Similarity 0.6651 NPC474389
Remote Similarity 0.663 NPC325252
Remote Similarity 0.6618 NPC326422
Remote Similarity 0.6616 NPC275305
Remote Similarity 0.6616 NPC471579
Remote Similarity 0.6616 NPC37423
Remote Similarity 0.6613 NPC314372
Remote Similarity 0.6613 NPC159856
Remote Similarity 0.6598 NPC247987
Remote Similarity 0.6593 NPC156003
Remote Similarity 0.6575 NPC198988
Remote Similarity 0.6567 NPC39092
Remote Similarity 0.6562 NPC130570
Remote Similarity 0.6561 NPC24678
Remote Similarity 0.6561 NPC105818
Remote Similarity 0.6561 NPC40070
Remote Similarity 0.655 NPC68354
Remote Similarity 0.6548 NPC474897
Remote Similarity 0.6543 NPC471957
Remote Similarity 0.6543 NPC470111
Remote Similarity 0.6541 NPC197068
Remote Similarity 0.6538 NPC218268
Remote Similarity 0.6526 NPC469975
Remote Similarity 0.6522 NPC88097
Remote Similarity 0.6517 NPC215795
Remote Similarity 0.6517 NPC176199
Remote Similarity 0.6513 NPC478184
Remote Similarity 0.651 NPC115049
Remote Similarity 0.6505 NPC321708
Remote Similarity 0.6503 NPC314102
Remote Similarity 0.6503 NPC251722
Remote Similarity 0.6497 NPC63751
Remote Similarity 0.6496 NPC295452
Remote Similarity 0.6496 NPC171393
Remote Similarity 0.6492 NPC200214
Remote Similarity 0.6492 NPC259644
Remote Similarity 0.6492 NPC73952
Remote Similarity 0.6492 NPC469786
Remote Similarity 0.6492 NPC469763
Remote Similarity 0.6492 NPC469760
Remote Similarity 0.6492 NPC469765
Remote Similarity 0.6492 NPC25008
Remote Similarity 0.6474 NPC33421
Remote Similarity 0.6468 NPC284775
Remote Similarity 0.6465 NPC473376
Remote Similarity 0.6458 NPC70922
Remote Similarity 0.6458 NPC211572
Remote Similarity 0.6458 NPC34844
Remote Similarity 0.6458 NPC212376
Remote Similarity 0.6458 NPC80597
Remote Similarity 0.6458 NPC75540
Remote Similarity 0.645 NPC280297
Remote Similarity 0.6444 NPC282398
Remote Similarity 0.6443 NPC293487
Remote Similarity 0.644 NPC216713
Remote Similarity 0.644 NPC470823
Remote Similarity 0.6429 NPC478182
Remote Similarity 0.6425 NPC469785
Remote Similarity 0.6419 NPC317701
Remote Similarity 0.6415 NPC265576
Remote Similarity 0.6413 NPC150259
Remote Similarity 0.6411 NPC473342
Remote Similarity 0.6411 NPC324149
Remote Similarity 0.6411 NPC304187
Remote Similarity 0.6411 NPC477167
Remote Similarity 0.6411 NPC477166
Remote Similarity 0.641 NPC279918
Remote Similarity 0.6409 NPC473218
Remote Similarity 0.6409 NPC470702
Remote Similarity 0.6409 NPC179365
Remote Similarity 0.6408 NPC94752
Remote Similarity 0.6406 NPC141926
Remote Similarity 0.6406 NPC232798
Remote Similarity 0.6404 NPC250361
Remote Similarity 0.6392 NPC469762
Remote Similarity 0.6385 NPC153123
Remote Similarity 0.6385 NPC268744
Remote Similarity 0.6385 NPC474318
Remote Similarity 0.6385 NPC201266
Remote Similarity 0.6385 NPC475914
Remote Similarity 0.6385 NPC220797
Remote Similarity 0.6384 NPC27740
Remote Similarity 0.638 NPC470703
Remote Similarity 0.6378 NPC282231
Remote Similarity 0.6378 NPC169433
Remote Similarity 0.6377 NPC17059
Remote Similarity 0.6374 NPC473930
Remote Similarity 0.6373 NPC191415
Remote Similarity 0.6373 NPC477815
Remote Similarity 0.6368 NPC297034

Drug Structure

External Identifiers

TTD   DNC008925
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60652
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  308.08
ALogP  0.2867
MLogP  2.78
XLogP  3.71
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  46.5
RO5 Violation  0