Details of the Drug

General Information of Drug (ID: DMIA2F1)

Drug Name

ATC-120

Synonyms

CHEMBL412885; ATC-120; thiourea analogue, 14; SCHEMBL5947715; BDBM20317; ZINC14973328; BDBM50142759; N-(4-tert-butylbenzyl)-N''-{(1R)-1-[4-(methylsulfonylamino)phenyl]ethyl}thiourea; (R)-N-(4-(1-(3-(4-tert-butylbenzyl)thioureido)ethyl)phenyl)methanesulfonamide; N-(4-{(R)-1-[3-(4-tert-Butyl-benzyl)-thioureido]-ethyl}-phenyl)-methanesulfonamide

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)

419.6

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H29N3O2S2
IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
Canonical SMILES: C[C@H](C1=CC=C(C=C1)NS(=O)(=O)C)NC(=S)NCC2=CC=C(C=C2)C(C)(C)C
InChI: InChI=1S/C21H29N3O2S2/c1-15(17-8-12-19(13-9-17)24-28(5,25)26)23-20(27)22-14-16-6-10-18(11-7-16)21(2,3)4/h6-13,15,24H,14H2,1-5H3,(H2,22,23,27)/t15-/m1/s1
InChIKey: MRGDOZGZFFCDRJ-OAHLLOKOSA-N

Cross-matching ID

PubChem CID: 10093552
TTD ID: D0SO5A

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	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Silicon switch approach in TRPV1 antagonist MK-056 and its analogues. Bioorg Med Chem. 2010 Jan 1;18(1):111-6.