Details of the Drug

General Information of Drug (ID: DMD2WEQ)

Drug Name

SC-0030

Synonyms

SC0030

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)

423.6

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H26FN3O2S2
IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NS(=O)(=O)C)F
InChI: InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Inhibitor	[2]
Transient receptor potential cation channel V4 (TRPV4)	TTKP2SU	TRPV4_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

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: 4230).
2	Silicon switch approach in TRPV1 antagonist MK-056 and its analogues. Bioorg Med Chem. 2010 Jan 1;18(1):111-6.
3	Novel non-vanilloid VR1 antagonist of high analgesic effects and its structural requirement for VR1 antagonistic effects. Bioorg Med Chem Lett. 2003 Dec 15;13(24):4389-93.