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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.