Drug Information

Drug ID:  NPD1299
Drug Name:  
Molecular Formula:  C14H16ClN3O
Canonical SMILES:  O=C1N=CC(N1c1ccc(cc1)Cl)N1CCCCC1
Standard InCHI:  InChI=1S/C14H16ClN3O/c15-11-4-6-12(7-5-11)18-13(10-16-14(18)19)17-8-2-1-3-9-17/h4-7,10,13H,1-3,8-9H2
Standard InCHIKey:  QVAPXAJYAPCWAI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1299

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 0.7323 NPC125416
Remote Similarity 0.6831 NPC325599
Remote Similarity 0.6667 NPC326792
Remote Similarity 0.6619 NPC469949
Remote Similarity 0.6614 NPC20322
Remote Similarity 0.6507 NPC469560
Remote Similarity 0.6452 NPC75496
Remote Similarity 0.6429 NPC117032
Remote Similarity 0.6349 NPC291610
Remote Similarity 0.6309 NPC32002
Remote Similarity 0.6309 NPC315348
Remote Similarity 0.6259 NPC471123
Remote Similarity 0.6232 NPC317564
Remote Similarity 0.6194 NPC296163
Remote Similarity 0.6172 NPC474430
Remote Similarity 0.6131 NPC31651
Remote Similarity 0.6131 NPC192209
Remote Similarity 0.6122 NPC313352
Remote Similarity 0.6121 NPC307456
Remote Similarity 0.6103 NPC288232
Remote Similarity 0.6074 NPC187036
Remote Similarity 0.6067 NPC471312
Remote Similarity 0.6061 NPC164802
Remote Similarity 0.6061 NPC116961
Remote Similarity 0.605 NPC229477
Remote Similarity 0.604 NPC267508
Remote Similarity 0.6025 NPC477591
Remote Similarity 0.6017 NPC134825
Remote Similarity 0.6017 NPC15839
Remote Similarity 0.6 NPC321053
Remote Similarity 0.5984 NPC317642
Remote Similarity 0.5954 NPC313810
Remote Similarity 0.5931 NPC478079
Remote Similarity 0.5924 NPC109787
Remote Similarity 0.5906 NPC472258
Remote Similarity 0.5901 NPC476464
Remote Similarity 0.5887 NPC316582
Remote Similarity 0.5862 NPC252794
Remote Similarity 0.5857 NPC264580
Remote Similarity 0.5857 NPC228515
Remote Similarity 0.5849 NPC66936
Remote Similarity 0.5839 NPC314141
Remote Similarity 0.5821 NPC77294
Remote Similarity 0.5821 NPC231655
Remote Similarity 0.5806 NPC476454
Remote Similarity 0.5794 NPC476483
Remote Similarity 0.5793 NPC68650
Remote Similarity 0.5786 NPC313449
Remote Similarity 0.5786 NPC473329
Remote Similarity 0.5772 NPC476687
Remote Similarity 0.5772 NPC207428
Remote Similarity 0.5772 NPC476689
Remote Similarity 0.5772 NPC297532
Remote Similarity 0.5772 NPC476685
Remote Similarity 0.5752 NPC65408
Remote Similarity 0.5726 NPC240134
Remote Similarity 0.5725 NPC329375
Remote Similarity 0.5725 NPC83987
Remote Similarity 0.5714 NPC84268
Remote Similarity 0.5714 NPC145754
Remote Similarity 0.5714 NPC476950
Remote Similarity 0.5714 NPC313362
Remote Similarity 0.5704 NPC302790
Remote Similarity 0.5696 NPC470440
Remote Similarity 0.5694 NPC48564
Remote Similarity 0.5694 NPC265605
Remote Similarity 0.5694 NPC182570
Remote Similarity 0.5692 NPC213774
Remote Similarity 0.568 NPC78154
Remote Similarity 0.5671 NPC477887
Remote Similarity 0.5671 NPC222029
Remote Similarity 0.5655 NPC328683
Remote Similarity 0.5655 NPC283130
Remote Similarity 0.5652 NPC66775
Remote Similarity 0.5643 NPC143156
Remote Similarity 0.5638 NPC9856
Remote Similarity 0.5636 NPC276085
Remote Similarity 0.5634 NPC240136
Remote Similarity 0.5634 NPC297486
Remote Similarity 0.5634 NPC471402
Remote Similarity 0.5629 NPC324611
Remote Similarity 0.5625 NPC475915
Remote Similarity 0.5616 NPC46358
Remote Similarity 0.561 NPC315257

Drug Structure

External Identifiers

TTD   DCL001108
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56841654
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  277.10
ALogP  -0.7425
MLogP  2.45
XLogP  2.958
HDA  4
HBD  0
Rotatable Bonds  3
TPSA  35.91
RO5 Violation  0