Details of the Drug

General Information of Drug (ID: DMBWNL6)

Drug Name

1-Aminomethyl-3-cyclohexyl-isochroman-5,6-diol

Synonyms

CHEMBL100572; 1-Aminomethyl-3-cyclohexyl-isochroman-5,6-diol; SCHEMBL10380336; BDBM50008832

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

277.36

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H23NO3
IUPAC Name: (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol
Canonical SMILES: C1CCC(CC1)[C@@H]2CC3=C(C=CC(=C3O)O)[C@@H](O2)CN
InChI: InChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1
InChIKey: BOKASTZDGGZFET-GJZGRUSLSA-N

Cross-matching ID

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	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

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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
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

Molecular Expression Atlas (MEA)

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References

1	Synthesis and pharmacological evaluation of 1-(aminomethyl)-3,4-dihydro-5-hydroxy-1H-2-benzopyrans as dopamine D1 selective ligands. J Med Chem. 1991 Oct;34(10):2946-53.