Drug Information

Drug ID:  NPD5621
Drug Name:  Thiopropazate Hydrochloride
Molecular Formula:  C23H28ClN3O2S.ClH
Canonical SMILES:  CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2.Cl
Standard InCHI:  InChI=1S/C23H28ClN3O2S.ClH/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27;/h2-3,5-8,17H,4,9-16H2,1H3;1H
Standard InCHIKey:  UVZCSDSYVKDPQP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5621

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 0.7067 NPC473417
Remote Similarity 0.6619 NPC328877
Remote Similarity 0.6545 NPC321617
Remote Similarity 0.625 NPC313352
Remote Similarity 0.6139 NPC321053
Remote Similarity 0.6014 NPC291610
Remote Similarity 0.5975 NPC469949
Remote Similarity 0.5879 NPC325599
Remote Similarity 0.5817 NPC218710
Remote Similarity 0.5782 NPC313810
Remote Similarity 0.574 NPC470301
Remote Similarity 0.5738 NPC116961
Remote Similarity 0.5732 NPC316582
Remote Similarity 0.5731 NPC320863
Remote Similarity 0.5677 NPC125416
Remote Similarity 0.5644 NPC314930
Remote Similarity 0.5644 NPC214827
Remote Similarity 0.56 NPC20322

Drug Structure

External Identifiers

TTD  
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ChEMBL  
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PharmaGKB  
KEGG Drug  
PubChem CID  
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Drug Properties

Molecular Weight  445.16
ALogP  1.0981
MLogP  3.22
XLogP  4.131
HDA  5
HBD  0
Rotatable Bonds  10
TPSA  61.32
RO5 Violation  0