Drug Information

Drug ID:  NPD7196
Drug Name:  
Molecular Formula:  C29H30N4O8
Canonical SMILES:  N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](CNC(=O)C(=O)C)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC
Standard InCHI:  InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
Standard InCHIKey:  JNEGMBHBUAJRSX-SHUHUVMISA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7196

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
High Similarity 1.0 NPC315110
Intermediate Similarity 0.7538 NPC97861
Intermediate Similarity 0.7424 NPC161644
Intermediate Similarity 0.7259 NPC239252
Intermediate Similarity 0.7259 NPC473703
Intermediate Similarity 0.7174 NPC473955
Intermediate Similarity 0.705 NPC25025
Remote Similarity 0.6812 NPC475987
Remote Similarity 0.6812 NPC313348
Remote Similarity 0.6794 NPC13351
Remote Similarity 0.6134 NPC116231
Remote Similarity 0.6094 NPC87919
Remote Similarity 0.6084 NPC315011
Remote Similarity 0.5966 NPC472161
Remote Similarity 0.575 NPC475614
Remote Similarity 0.5714 NPC139867
Remote Similarity 0.5705 NPC82129
Remote Similarity 0.5645 NPC236322

Drug Structure

External Identifiers

TTD   DCL000906
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   100594
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  562.21
ALogP  -1.0184
MLogP  3.33
XLogP  -1.99
HDA  12
HBD  1
Rotatable Bonds  12
TPSA  163.18
RO5 Violation  1