Details of the Drug

General Information of Drug (ID: DM0NY6K)

Drug Name

A 77636

Synonyms

A77636; 1H-2-Benzopyran-5,6-diol, 1-(aminomethyl)-3,4-dihydro-3-tricyclo(3.3.1.1(3,7))dec-1-yl-, hydrochloride, (1R-cis)-; UNII-WA6RGP1J4W; WA6RGP1J4W; 3-(1'-Adamantyl)-1-aminomethyl-3,4-dihydro-5,6-dihydroxy-1H-2-benzopyran hydrochloride; C20H27NO3.HCl; 145307-34-2; AC1Q3F7L; AC1L21MK; LS-173243; (1R)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol hydrochloride; (1r)-1-(aminomethyl)-3-(tricyclo[3.3.1.13,7]dec-1-yl)-3,4-dihydro-1h-isochromene-5,6-diol hydrochloride(1:1)

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

329.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H27NO3
IUPAC Name: (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Canonical SMILES: C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N

Cross-matching ID

PubChem CID: 6603703
ChEBI ID: CHEBI:64080
CAS Number: 778546-51-3
TTD ID: D0P2YS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
D(1A) dopamine receptor (DRD1)	OTLZPBT7	DRD1_HUMAN	Protein Interaction/Cellular Processes	[3]

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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

Parkinson disease

ICD Disease Classification

8A00.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002413)
2	Actions of the D1 agonists A-77636 and A-86929 on locomotion and dyskinesia in MPTP-treated L-dopa-primed common marmosets. Psychopharmacology (Berl). 1999 Feb;142(1):51-60.
3	Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists. Mol Pharmacol. 2005 Oct;68(4):1039-48. doi: 10.1124/mol.105.012153. Epub 2005 Jun 28.