Details of the Drug

General Information of Drug (ID: DMJVQN8)

Drug Name

(R)-2-(Benzylamino-methyl)-chroman-7-ol

Synonyms

CHEMBL64553; CHEMBL134807; BDBM50061669; ZINC13527706; (2R)-2-(Benzylaminomethyl)chroman-7-ol; (r)-2-[(benzylamino)methyl]chroman-7-ol

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)

269.34

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H19NO2
IUPAC Name: (2R)-2-[(benzylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
Canonical SMILES: C1CC2=C(C=C(C=C2)O)O[C@H]1CNCC3=CC=CC=C3
InChI: InChI=1S/C17H19NO2/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13/h1-6,8,10,16,18-19H,7,9,11-12H2/t16-/m1/s1
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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 D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

Molecular Expression Atlas (MEA)

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References

1	Molecular modeling of the three-dimensional structure of dopamine 3 (D3) subtype receptor: discovery of novel and potent D3 ligands through a hybri... J Med Chem. 2003 Oct 9;46(21):4377-92.