Drug Information

Drug ID:  NPD961
Drug Name:  Ro-48-8724
Molecular Formula:  C13H12F3N3O6
Canonical SMILES:  OC(=N)OCC1=C(C(=O)[O-])N2[C@@H]3[C@H](C1)CN([C@@H]3C2=O)C(=O)C(F)(F)F
Standard InCHI:  InChI=1S/C13H12F3N3O6/c14-13(15,16)11(23)18-2-4-1-5(3-25-12(17)24)7(10(21)22)19-6(4)8(18)9(19)20/h4,6,8H,1-3H2,(H2,17,24)(H,21,22)/p-1/t4-,6-,8+/m1/s1
Standard InCHIKey:  NYCPBACAFWPKBR-DVZGVGDCSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD961

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 0.6439 NPC139867
Remote Similarity 0.6385 NPC288109
Remote Similarity 0.627 NPC271562
Remote Similarity 0.6214 NPC120335
Remote Similarity 0.6214 NPC315011
Remote Similarity 0.6167 NPC313265
Remote Similarity 0.6087 NPC309525
Remote Similarity 0.6077 NPC59249
Remote Similarity 0.6 NPC188785
Remote Similarity 0.5833 NPC58281
Remote Similarity 0.5821 NPC103391
Remote Similarity 0.5821 NPC472536
Remote Similarity 0.5816 NPC247902
Remote Similarity 0.5816 NPC262880
Remote Similarity 0.5809 NPC174463
Remote Similarity 0.5797 NPC315188
Remote Similarity 0.5785 NPC47230
Remote Similarity 0.5785 NPC17143
Remote Similarity 0.5785 NPC159568
Remote Similarity 0.5766 NPC471261
Remote Similarity 0.575 NPC322966
Remote Similarity 0.5734 NPC198644
Remote Similarity 0.5734 NPC311244
Remote Similarity 0.5734 NPC324722
Remote Similarity 0.5725 NPC207820
Remote Similarity 0.5725 NPC11379
Remote Similarity 0.5694 NPC41162
Remote Similarity 0.5693 NPC470300
Remote Similarity 0.5674 NPC469999
Remote Similarity 0.5658 NPC142761
Remote Similarity 0.5655 NPC261730
Remote Similarity 0.5625 NPC327272
Remote Similarity 0.5616 NPC133089
Remote Similarity 0.5615 NPC205176
Remote Similarity 0.5606 NPC474099
Remote Similarity 0.5606 NPC171734
Remote Similarity 0.56 NPC150041

Drug Structure

External Identifiers

TTD   DIB014976
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  362.06
ALogP  -0.9637
MLogP  1.57
XLogP  -0.84
HDA  9
HBD  2
Rotatable Bonds  11
TPSA  134.06
RO5 Violation  0