Details of the Drug

General Information of Drug (ID: DMEJ6SK)

Drug Name

PTAC

Synonyms

CHEMBL146240; 139148-95-1; N-Hydroxy-N-(1,2,3,4-tetrahydro-6-(phenylmethoxy)-1-naphthalenyl)urea; F 107649; F-107649; AC1L53EW; SCHEMBL9488819; CTK4C1649; BDBM50055115; 6-(Benzyloxy)-1-(1-hydroxyureido)tetralin; N-Hydroxy-N-[1,2,3,4-tetrahydro-6-(benzyloxy)-1-naphthalenyl]urea; 1-hydroxy-1-(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

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)

269.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H19N3S2
IUPAC Name: 3-[(5R,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-propylsulfanyl-1,2,5-thiadiazole
Canonical SMILES: CCCSC1=NSN=C1[C@H]2CN3CCC[C@H]2C3
InChI: InChI=1S/C12H19N3S2/c1-2-6-16-12-11(13-17-14-12)10-8-15-5-3-4-9(10)7-15/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKey: ZZGXRPGQPAPARK-UWVGGRQHSA-N

Cross-matching ID

PubChem CID: 15806447
TTD ID: D09AAZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Agonist	[2]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Antagonist	[1]
Muscarinic acetylcholine receptor M4 (CHRM4)	TTQ3JTF	ACM4_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	4.61E-07	-0.59	-0.73
Muscarinic acetylcholine receptor M3 (CHRM3)	DTT	CHRM3	4.61E-07	-0.59	-0.73

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Which muscarinic receptor is important in the bladder World J Urol. 2001 Nov;19(5):299-306.
2	Function of pulmonary neuronal M(2) muscarinic receptors in stable chronic obstructive pulmonary disease. Am J Respir Crit Care Med. 2001 May;163(6):1320-5.