Drug Information

Drug ID:  NPD4182
Drug Name:  KW-3902
Molecular Formula:  C20H28N4O2
Canonical SMILES:  CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)C12CC3CC2CC(C1)C3
Standard InCHI:  InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
Standard InCHIKey:  PJBFVWGQFLYWCB-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD4182

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 0.7482 NPC158847
Intermediate Similarity 0.7429 NPC252603
Intermediate Similarity 0.7143 NPC148385
Intermediate Similarity 0.7078 NPC167285
Intermediate Similarity 0.7 NPC303899
Intermediate Similarity 0.7 NPC256849
Remote Similarity 0.6968 NPC226184
Remote Similarity 0.6968 NPC76544
Remote Similarity 0.695 NPC199790
Remote Similarity 0.6871 NPC109322
Remote Similarity 0.6824 NPC180493
Remote Similarity 0.6806 NPC278549
Remote Similarity 0.65 NPC476562
Remote Similarity 0.6497 NPC164845
Remote Similarity 0.6479 NPC75131
Remote Similarity 0.642 NPC217656
Remote Similarity 0.6407 NPC321052
Remote Similarity 0.6389 NPC47936
Remote Similarity 0.6383 NPC476099
Remote Similarity 0.6294 NPC472833
Remote Similarity 0.6279 NPC18308
Remote Similarity 0.6279 NPC472832
Remote Similarity 0.6265 NPC244700
Remote Similarity 0.6241 NPC476561
Remote Similarity 0.6188 NPC477119
Remote Similarity 0.6182 NPC89139
Remote Similarity 0.6173 NPC296437
Remote Similarity 0.6159 NPC476528
Remote Similarity 0.6159 NPC476433
Remote Similarity 0.6135 NPC470266
Remote Similarity 0.6129 NPC477120
Remote Similarity 0.6121 NPC476013
Remote Similarity 0.6121 NPC476522
Remote Similarity 0.6121 NPC474986
Remote Similarity 0.6108 NPC476408
Remote Similarity 0.6084 NPC476521
Remote Similarity 0.6075 NPC477118
Remote Similarity 0.6024 NPC476520
Remote Similarity 0.5954 NPC472834
Remote Similarity 0.5875 NPC246193
Remote Similarity 0.5645 NPC313897
Remote Similarity 0.5637 NPC71238
Remote Similarity 0.5632 NPC326694
Remote Similarity 0.5608 NPC473585

Drug Structure

External Identifiers

TTD   DCL000504; DCL000573; DCL000459; DCL000856; DCL000965
DrugBank   DB12670
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   64627; 9831419
ChEBI  
CAS Number  136199-02-5

Drug Properties

Molecular Weight  356.22
ALogP  -2.0803
MLogP  3
XLogP  3.922
HDA  6
HBD  1
Rotatable Bonds  7
TPSA  69.3
RO5 Violation  0