Drug Information

Drug ID:  NPD1335
Drug Name:  Pipemidic Acid
Molecular Formula:  C14H17N5O3
Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1
Standard InCHI:  InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
Standard InCHIKey:  JOHZPMXAZQZXHR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1335

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 0.6471 NPC285923
Remote Similarity 0.6287 NPC210947
Remote Similarity 0.6154 NPC286696
Remote Similarity 0.6145 NPC126634
Remote Similarity 0.6061 NPC235501
Remote Similarity 0.6059 NPC185903
Remote Similarity 0.5977 NPC327477
Remote Similarity 0.5976 NPC237812
Remote Similarity 0.5976 NPC18223
Remote Similarity 0.5964 NPC470138
Remote Similarity 0.5882 NPC314646
Remote Similarity 0.5868 NPC25465
Remote Similarity 0.585 NPC202812
Remote Similarity 0.5849 NPC177996
Remote Similarity 0.5849 NPC147983
Remote Similarity 0.5848 NPC62151
Remote Similarity 0.5818 NPC144223
Remote Similarity 0.5767 NPC222174
Remote Similarity 0.5739 NPC174020
Remote Similarity 0.5731 NPC470140
Remote Similarity 0.5729 NPC476419
Remote Similarity 0.5723 NPC470139
Remote Similarity 0.5714 NPC246193
Remote Similarity 0.5714 NPC163105
Remote Similarity 0.569 NPC76544
Remote Similarity 0.569 NPC226184
Remote Similarity 0.569 NPC167285
Remote Similarity 0.5661 NPC168702
Remote Similarity 0.5661 NPC125659
Remote Similarity 0.5628 NPC60537
Remote Similarity 0.5611 NPC167400
Remote Similarity 0.5608 NPC33382

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  303.13
ALogP  -0.7473
MLogP  2.12
XLogP  0.577
HDA  8
HBD  2
Rotatable Bonds  5
TPSA  98.66
RO5 Violation  0