Details of the Drug

General Information of Drug (ID: DMCHJL1)

Drug Name

(2-hydroxy-3-phenoxypropyl)(propan-2-yl)amine

Synonyms

1-(Isopropylamino)-3-phenoxypropan-2-ol; 7695-63-8; 1-phenoxy-3-(propan-2-ylamino)propan-2-ol; 1-Isopropylamino-3-phenoxy-propan-2-ol; 1-(isopropylamino)-3-phenoxy-2-propanol; Metoprolol IMpurity 06; CHEMBL7154; H-9/64; 2-PROPANOL, 1-[(1-METHYLETHYL)AMINO]-3-PHENOXY-; 1-[(1-methylethyl)amino]-3-phenoxy-2-Propanol; 2-Propanol, 1-((1-methylethyl)amino)-3-phenoxy-; (2RS)-1-((1-Methylethyl)amino)-3-phenoxypropan-2-ol; Desmethoxyethyl metoprolol; NIP

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)

209.28

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H19NO2
IUPAC Name: 1-phenoxy-3-(propan-2-ylamino)propan-2-ol
Canonical SMILES: CC(C)NCC(COC1=CC=CC=C1)O
InChI: InChI=1S/C12H19NO2/c1-10(2)13-8-11(14)9-15-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
InChIKey: ONXLHKFGTDDVLQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3123920
CAS Number: 7695-63-8
TTD ID: D0C7PK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series. Bioorg Med Chem Lett. 2005 Sep 1;15(17):3816-20.