Drug Information

Drug ID:  NPD152
Drug Name:  GCC-AP0341
Molecular Formula:  C10H10ClN5S
Canonical SMILES:  CN=C(n1nc([nH]c1=N)c1ccc(cc1)Cl)S
Standard InCHI:  InChI=1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
Standard InCHIKey:  PWDDJOGPFSDPEK-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD152

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
Remote Similarity 0.6555 NPC7067
Remote Similarity 0.6555 NPC469330
Remote Similarity 0.6311 NPC471319
Remote Similarity 0.6311 NPC471320
Remote Similarity 0.6281 NPC322040
Remote Similarity 0.6279 NPC77294
Remote Similarity 0.627 NPC471310
Remote Similarity 0.623 NPC108339
Remote Similarity 0.6165 NPC314141
Remote Similarity 0.6106 NPC12857
Remote Similarity 0.6094 NPC469974
Remote Similarity 0.5956 NPC288232
Remote Similarity 0.5912 NPC125416
Remote Similarity 0.5893 NPC299134
Remote Similarity 0.5841 NPC98976
Remote Similarity 0.5789 NPC271642
Remote Similarity 0.5789 NPC164802
Remote Similarity 0.5766 NPC471318
Remote Similarity 0.5714 NPC320656
Remote Similarity 0.5667 NPC169016
Remote Similarity 0.5664 NPC244738
Remote Similarity 0.5652 NPC139658
Remote Similarity 0.5625 NPC219246
Remote Similarity 0.5603 NPC98269
Remote Similarity 0.5603 NPC325662

Drug Structure

External Identifiers

TTD   DIB012596
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  267.03
ALogP  1.1396
MLogP  1.79
XLogP  3.723
HDA  5
HBD  2
Rotatable Bonds  5
TPSA  102.64
RO5 Violation  0