Drug Information

Drug ID:  NPD1436
Drug Name:  Indium In-111 pentetate disodium
Molecular Formula:  C14H23N3O10.In.2Na
Canonical SMILES:  [O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[111In+3]
Standard InCHI:  InChI=1S/C14H23N3O10.In.2Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;/q;+3;2*+1/p-5/i;1-4;;
Standard InCHIKey:  JKGXLBAWNSPIFF-LWQDMHIUSA-I
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1436

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 0.7568 NPC59650
Remote Similarity 0.6667 NPC216443
Remote Similarity 0.6429 NPC1591
Remote Similarity 0.5918 NPC195448
Remote Similarity 0.5814 NPC134570
Remote Similarity 0.569 NPC177191
Remote Similarity 0.5652 NPC274550

Drug Structure

External Identifiers

TTD  
DrugBank   DB09425
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D04527
PubChem CID  
ChEBI  
CAS Number  135998-32-2

Drug Properties

Molecular Weight  388.10
ALogP  -5.511
MLogP  1.57
XLogP  -5.726
HDA  13
HBD  0
Rotatable Bonds  21
TPSA  210.37
RO5 Violation  2