Drug Information

Drug ID:  NPD809
Drug Name:  P-1075
Molecular Formula:  C12H17N5
Canonical SMILES:  N#CN=C(NC(CC)(C)C)Nc1cccnc1
Standard InCHI:  InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
Standard InCHIKey:  HKZNADVVGXKQDL-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD809

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 0.8125 NPC84268
Intermediate Similarity 0.7842 NPC471322
Intermediate Similarity 0.7712 NPC470204
Intermediate Similarity 0.7662 NPC470203
Intermediate Similarity 0.7638 NPC231655
Intermediate Similarity 0.7638 NPC76540
Intermediate Similarity 0.7597 NPC27802
Intermediate Similarity 0.7591 NPC27740
Intermediate Similarity 0.7581 NPC83987
Intermediate Similarity 0.7536 NPC166424
Intermediate Similarity 0.7536 NPC146373
Intermediate Similarity 0.7536 NPC245244
Intermediate Similarity 0.7481 NPC235843
Intermediate Similarity 0.7451 NPC120070
Intermediate Similarity 0.7394 NPC282398
Intermediate Similarity 0.7391 NPC317054
Intermediate Similarity 0.7376 NPC89490
Intermediate Similarity 0.7372 NPC265605
Intermediate Similarity 0.7372 NPC182570
Intermediate Similarity 0.7372 NPC122141
Intermediate Similarity 0.7372 NPC48564
Intermediate Similarity 0.7351 NPC201380
Intermediate Similarity 0.7351 NPC179787
Intermediate Similarity 0.7343 NPC101165
Intermediate Similarity 0.7333 NPC471402
Intermediate Similarity 0.7333 NPC240136
Intermediate Similarity 0.7333 NPC297486
Intermediate Similarity 0.7325 NPC253687
Intermediate Similarity 0.7324 NPC329896
Intermediate Similarity 0.7324 NPC475105
Intermediate Similarity 0.7324 NPC475090
Intermediate Similarity 0.7303 NPC321911
Intermediate Similarity 0.7285 NPC63545
Intermediate Similarity 0.7266 NPC290094
Intermediate Similarity 0.7237 NPC469811
Intermediate Similarity 0.7219 NPC204141
Intermediate Similarity 0.7215 NPC225018
Intermediate Similarity 0.7171 NPC143872
Intermediate Similarity 0.7153 NPC91958
Intermediate Similarity 0.7143 NPC46358
Intermediate Similarity 0.7143 NPC216159
Intermediate Similarity 0.7115 NPC476219
Intermediate Similarity 0.7115 NPC476297
Intermediate Similarity 0.7114 NPC73767
Intermediate Similarity 0.7113 NPC169625
Intermediate Similarity 0.7113 NPC202957
Intermediate Similarity 0.7095 NPC84911
Intermediate Similarity 0.7092 NPC476322
Intermediate Similarity 0.7067 NPC469767
Intermediate Similarity 0.7067 NPC469783
Intermediate Similarity 0.7067 NPC469768
Intermediate Similarity 0.7067 NPC469779
Intermediate Similarity 0.7067 NPC469780
Intermediate Similarity 0.7067 NPC469784
Intermediate Similarity 0.7067 NPC469761
Intermediate Similarity 0.7066 NPC307191
Intermediate Similarity 0.7063 NPC471311
Intermediate Similarity 0.7063 NPC471313
Intermediate Similarity 0.7051 NPC325903
Intermediate Similarity 0.7048 NPC265710
Intermediate Similarity 0.7037 NPC473901
Intermediate Similarity 0.7029 NPC143603
Intermediate Similarity 0.7027 NPC261195
Intermediate Similarity 0.7027 NPC96102
Intermediate Similarity 0.7027 NPC29886
Intermediate Similarity 0.7025 NPC236711
Intermediate Similarity 0.702 NPC469766
Intermediate Similarity 0.7013 NPC470111
Intermediate Similarity 0.7006 NPC16659
Intermediate Similarity 0.7 NPC110126
Remote Similarity 0.6986 NPC82295
Remote Similarity 0.6982 NPC108011
Remote Similarity 0.6981 NPC300238
Remote Similarity 0.698 NPC314102
Remote Similarity 0.698 NPC251722
Remote Similarity 0.698 NPC105127
Remote Similarity 0.6975 NPC49217
Remote Similarity 0.6954 NPC279081
Remote Similarity 0.6886 NPC240088
Remote Similarity 0.6886 NPC473380
Remote Similarity 0.6883 NPC314372
Remote Similarity 0.6879 NPC470233
Remote Similarity 0.6875 NPC213774
Remote Similarity 0.6867 NPC125746
Remote Similarity 0.6867 NPC150259
Remote Similarity 0.6863 NPC190296
Remote Similarity 0.6861 NPC143156
Remote Similarity 0.6849 NPC476131
Remote Similarity 0.6846 NPC198988
Remote Similarity 0.6842 NPC230002
Remote Similarity 0.6831 NPC329825
Remote Similarity 0.6828 NPC306397
Remote Similarity 0.6828 NPC212125
Remote Similarity 0.6821 NPC104049
Remote Similarity 0.6803 NPC69914
Remote Similarity 0.68 NPC325252
Remote Similarity 0.6797 NPC476454
Remote Similarity 0.6795 NPC114209
Remote Similarity 0.6776 NPC315348
Remote Similarity 0.6776 NPC316811
Remote Similarity 0.6776 NPC32002
Remote Similarity 0.6757 NPC256893
Remote Similarity 0.6757 NPC324611
Remote Similarity 0.6753 NPC42483
Remote Similarity 0.6752 NPC282531
Remote Similarity 0.675 NPC476464
Remote Similarity 0.6748 NPC317105
Remote Similarity 0.6747 NPC82331
Remote Similarity 0.6738 NPC11863
Remote Similarity 0.6732 NPC115611
Remote Similarity 0.6726 NPC280852
Remote Similarity 0.6713 NPC56856
Remote Similarity 0.6709 NPC24678
Remote Similarity 0.6709 NPC105818
Remote Similarity 0.6709 NPC53947
Remote Similarity 0.6709 NPC40070
Remote Similarity 0.6708 NPC469897
Remote Similarity 0.6707 NPC274229
Remote Similarity 0.6688 NPC471957
Remote Similarity 0.6667 NPC467188
Remote Similarity 0.6667 NPC159856
Remote Similarity 0.6667 NPC56765
Remote Similarity 0.6667 NPC88097
Remote Similarity 0.6646 NPC247987
Remote Similarity 0.6645 NPC65408
Remote Similarity 0.6645 NPC471312
Remote Similarity 0.6644 NPC135488
Remote Similarity 0.6627 NPC474958
Remote Similarity 0.6625 NPC73952
Remote Similarity 0.6625 NPC469765
Remote Similarity 0.6625 NPC259644
Remote Similarity 0.6625 NPC200214
Remote Similarity 0.6625 NPC469760
Remote Similarity 0.6625 NPC469786
Remote Similarity 0.6625 NPC469763
Remote Similarity 0.6625 NPC25008
Remote Similarity 0.6624 NPC288838
Remote Similarity 0.6606 NPC17751
Remote Similarity 0.6606 NPC280864
Remote Similarity 0.6605 NPC286427
Remote Similarity 0.6601 NPC169433
Remote Similarity 0.66 NPC330326
Remote Similarity 0.6596 NPC81561
Remote Similarity 0.6593 NPC469308
Remote Similarity 0.6587 NPC97343
Remote Similarity 0.6584 NPC80597
Remote Similarity 0.6584 NPC211572
Remote Similarity 0.6584 NPC70922
Remote Similarity 0.6584 NPC212376
Remote Similarity 0.6584 NPC75540
Remote Similarity 0.6582 NPC105811
Remote Similarity 0.6579 NPC218268
Remote Similarity 0.6564 NPC477591
Remote Similarity 0.6564 NPC41257
Remote Similarity 0.6562 NPC470823
Remote Similarity 0.6548 NPC54214
Remote Similarity 0.6548 NPC201634
Remote Similarity 0.6545 NPC90723
Remote Similarity 0.6545 NPC478182
Remote Similarity 0.6545 NPC478184
Remote Similarity 0.6525 NPC148140
Remote Similarity 0.6524 NPC215584
Remote Similarity 0.6524 NPC44773
Remote Similarity 0.6522 NPC141926
Remote Similarity 0.6516 NPC59084
Remote Similarity 0.6516 NPC2949
Remote Similarity 0.6512 NPC40530
Remote Similarity 0.6512 NPC314281
Remote Similarity 0.6503 NPC167635
Remote Similarity 0.6503 NPC193740
Remote Similarity 0.6486 NPC165370
Remote Similarity 0.6483 NPC41174
Remote Similarity 0.6481 NPC34844
Remote Similarity 0.6475 NPC314141
Remote Similarity 0.6474 NPC63157
Remote Similarity 0.6474 NPC473868
Remote Similarity 0.6471 NPC29702
Remote Similarity 0.6471 NPC328029
Remote Similarity 0.6467 NPC315320
Remote Similarity 0.6467 NPC22079
Remote Similarity 0.6463 NPC293487
Remote Similarity 0.6463 NPC318065
Remote Similarity 0.6463 NPC206819
Remote Similarity 0.646 NPC216713
Remote Similarity 0.6456 NPC470440
Remote Similarity 0.6456 NPC86288
Remote Similarity 0.6446 NPC162268
Remote Similarity 0.6443 NPC313823
Remote Similarity 0.6443 NPC471589
Remote Similarity 0.6442 NPC469785
Remote Similarity 0.6433 NPC20144
Remote Similarity 0.6415 NPC316069
Remote Similarity 0.641 NPC284635
Remote Similarity 0.6408 NPC476566
Remote Similarity 0.6402 NPC216643
Remote Similarity 0.6402 NPC469762
Remote Similarity 0.6392 NPC471323
Remote Similarity 0.6389 NPC474180
Remote Similarity 0.6389 NPC188821
Remote Similarity 0.6383 NPC116555

Drug Structure

External Identifiers

TTD   DIB009994
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  231.15
ALogP  0.0228
MLogP  2.23
XLogP  2.356
HDA  5
HBD  2
Rotatable Bonds  8
TPSA  73.1
RO5 Violation  0