Details of the Drug

General Information of Drug (ID: DMCNEXF)

Drug Name

CX4

Synonyms

AC1MBGFP; Maybridge4_002933; CX-4; GTPL7663; CCG-196; MolPort-002-912-245; HMS1529F07; MCULE-4373871510; NCGC00176395-01; BRD-A62325689-001-01-9; 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

380.9

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C22H21ClN2S
IUPAC Name: 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea
Canonical SMILES: CC1=C(C(=CC=C1)Cl)NC(=S)NC(CC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H21ClN2S/c1-16-9-8-14-19(23)21(16)25-22(26)24-20(18-12-6-3-7-13-18)15-17-10-4-2-5-11-17/h2-14,20H,15H2,1H3,(H2,24,25,26)
InChIKey: LHTLPGOZLLOCIS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2725220
TTD ID: D0F5KY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv12.2 (KCNH3)	TTZ4MTQ	KCNH3_HUMAN	Inhibitor (gating inhibitor)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7663).
2	Deletion of the potassium channel Kv12.2 causes hippocampal hyperexcitability and epilepsy. Nat Neurosci. 2010 Sep;13(9):1056-8.