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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

209.28

Topological Polar Surface Area (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

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3	Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
4	Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
5	Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
6	Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
7	Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
8	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
9	Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.