Details of the Drug

General Information of Drug (ID: DMZ1YGI)

Drug Name
MCI
Synonyms
AC1L1B35; CTK8A8774; (2-mercaptomethyl-4-phenyl-butyrylimino)-(5-tetrazol-1-ylmethyl-thiophen-2-yl)-acetic acid; 2-[4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 429.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H19N5O3S2
IUPAC Name
2-[4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid
Canonical SMILES
C1=CC=C(C=C1)CCC(CS)C(=O)N=C(C2=CC=C(S2)CN3C=NN=N3)C(=O)O
InChI
InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)
InChIKey
DUKDFMPUZRDWLT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1263
TTD ID
D0F0UA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT receptor (5HTR) TT85JO3 NOUNIPROTAC Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Effect of a serotonin receptor antagonist on interleukin-6-induced pulmonary hypertension in rats. Chest. 2001 Feb;119(2):554-61.