Drug Information

Drug ID:  NPD842
Drug Name:  Pomaglumetad Methionil
Molecular Formula:  C12H18N2O7S2
Canonical SMILES:  CSCC[C@@H](C(=N[C@]1(CS(=O)(=O)[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)O)N
Standard InCHI:  InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1
Standard InCHIKey:  VOYCNOJFAJAILW-CAMHOICYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD842

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 0.7143 NPC315897
Remote Similarity 0.6778 NPC222327
Remote Similarity 0.6778 NPC188231
Remote Similarity 0.6538 NPC193386
Remote Similarity 0.6481 NPC117829
Remote Similarity 0.6374 NPC174304
Remote Similarity 0.6374 NPC325597
Remote Similarity 0.6277 NPC126779
Remote Similarity 0.6264 NPC289691
Remote Similarity 0.617 NPC319046
Remote Similarity 0.6111 NPC321419
Remote Similarity 0.6111 NPC327170
Remote Similarity 0.6111 NPC329564
Remote Similarity 0.6111 NPC143722
Remote Similarity 0.6 NPC321468
Remote Similarity 0.6 NPC254541
Remote Similarity 0.6 NPC317143
Remote Similarity 0.6 NPC327748
Remote Similarity 0.6 NPC316826
Remote Similarity 0.5943 NPC69374
Remote Similarity 0.5943 NPC90476
Remote Similarity 0.5889 NPC176164
Remote Similarity 0.5889 NPC189301
Remote Similarity 0.5824 NPC321536
Remote Similarity 0.5824 NPC320598
Remote Similarity 0.5778 NPC318260
Remote Similarity 0.5778 NPC317147
Remote Similarity 0.5773 NPC15864
Remote Similarity 0.5726 NPC50694
Remote Similarity 0.5702 NPC329305
Remote Similarity 0.5667 NPC325985
Remote Similarity 0.5667 NPC38463
Remote Similarity 0.5635 NPC201968
Remote Similarity 0.5614 NPC40663

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  366.06
ALogP  -2.2514
MLogP  1.57
XLogP  -3.461
HDA  9
HBD  4
Rotatable Bonds  12
TPSA  201.03
RO5 Violation  0