Drug Information

Drug ID:  NPD265
Drug Name:  UCB 44212
Molecular Formula:  C10H14F2N2O2
Canonical SMILES:  CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=N)O
Standard InCHI:  InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1
Standard InCHIKey:  ANWPENAPCIFDSZ-RQJHMYQMSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD265

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 0.6582 NPC196007
Remote Similarity 0.6582 NPC76297
Remote Similarity 0.6582 NPC214532
Remote Similarity 0.642 NPC266888
Remote Similarity 0.642 NPC209156
Remote Similarity 0.642 NPC161774
Remote Similarity 0.642 NPC256312
Remote Similarity 0.617 NPC38172
Remote Similarity 0.6154 NPC128005
Remote Similarity 0.6154 NPC84182
Remote Similarity 0.6047 NPC312315
Remote Similarity 0.6023 NPC184473
Remote Similarity 0.6023 NPC6902
Remote Similarity 0.602 NPC475758
Remote Similarity 0.596 NPC475791
Remote Similarity 0.596 NPC13175
Remote Similarity 0.5952 NPC327272
Remote Similarity 0.5909 NPC470783
Remote Similarity 0.5862 NPC31756
Remote Similarity 0.5844 NPC314510
Remote Similarity 0.5843 NPC284456
Remote Similarity 0.5842 NPC471097
Remote Similarity 0.5842 NPC475149
Remote Similarity 0.5806 NPC324506
Remote Similarity 0.5795 NPC476117
Remote Similarity 0.5795 NPC476243
Remote Similarity 0.5795 NPC476156
Remote Similarity 0.5795 NPC476137
Remote Similarity 0.5784 NPC476877
Remote Similarity 0.5775 NPC204607
Remote Similarity 0.5769 NPC243964
Remote Similarity 0.5732 NPC322274
Remote Similarity 0.573 NPC23984
Remote Similarity 0.573 NPC476302
Remote Similarity 0.5673 NPC476876
Remote Similarity 0.5667 NPC53858
Remote Similarity 0.5667 NPC84128
Remote Similarity 0.5647 NPC126186
Remote Similarity 0.5638 NPC473495
Remote Similarity 0.5632 NPC59867
Remote Similarity 0.561 NPC250953
Remote Similarity 0.5604 NPC235078

Drug Structure

External Identifiers

TTD   DCL000982
DrugBank   DB05885
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D05817
PubChem CID   9942725
ChEBI  
CAS Number  357336-74-4

Drug Properties

Molecular Weight  232.10
ALogP  -0.4952
MLogP  1.9
XLogP  0.958
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  64.39
RO5 Violation  0