Details of the Drug

General Information of Drug (ID: DMF2IY8)

Drug Name

(S)-1-(1H-indazol-4-yl)-3-(1-p-tolylethyl)urea

Synonyms

indazole antagonist, (S)-16b; CHEMBL231392; BDBM20406

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)

294.35

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H18N4O
IUPAC Name: 1-(1H-indazol-4-yl)-3-[(1S)-1-(4-methylphenyl)ethyl]urea
Canonical SMILES: CC1=CC=C(C=C1)[C@H](C)NC(=O)NC2=CC=CC3=C2C=NN3
InChI: InChI=1S/C17H18N4O/c1-11-6-8-13(9-7-11)12(2)19-17(22)20-15-4-3-5-16-14(15)10-18-21-16/h3-10,12H,1-2H3,(H,18,21)(H2,19,20,22)/t12-/m0/s1
InChIKey: SHOUDGQMQHLAFL-LBPRGKRZSA-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	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Alpha-methylation at benzylic fragment of N-aryl-N'-benzyl ureas provides TRPV1 antagonists with better pharmacokinetic properties and higher effic... Bioorg Med Chem Lett. 2007 Jul 15;17(14):3894-9.