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Compounds
ALA536474

1-Isopropylamino-3-(naphthalen-2-yloxy)-propan-2-ol hydrochloride

ID: ALA536474

Cas Number: 56354-24-6

PubChem CID: 2769825

Max Phase: Preclinical

Molecular Formula: C16H22ClNO2

Molecular Weight: 259.35

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)NCC(O)COc1ccc2ccccc2c1.Cl

Standard InChI: InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-15(18)11-19-16-8-7-13-5-3-4-6-14(13)9-16;/h3-9,12,15,17-18H,10-11H2,1-2H3;1H

Standard InChI Key: FVYBCFFWDJRUGC-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.0929    0.7479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1121    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141    2.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4109    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4513    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  5  1  0
  5  6  1  0
  3  7  2  0
  7  8  1  0
  4 10  1  0
  9 10  1  0
  8 11  1  0
  9 11  1  0
  6 12  2  0
  7 12  1  0
  9 13  1  0
  4 14  1  0
  2 15  2  0
  5 16  2  0
 14 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 19 20  2  0
M  END

Associated Targets(Human)

ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 Activities)

Discover Target: ADRB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 259.35	Molecular Weight (Monoisotopic): 259.1572	AlogP: 2.58	#Rotatable Bonds: 6
Polar Surface Area: 41.49	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.67	CX LogP: 2.58	CX LogD: 0.36
Aromatic Rings: 2	Heavy Atoms: 19	QED Weighted: 0.84	Np Likeness Score: -0.46

References

1. Carre MC, Youlassani A, Caubere P, Saint-Aubin-Floch A, Blanc M, Advenier C.. (1984) Synthesis of a novel series of (aryloxy)propanolamines: new selective beta 2-blocking agents., 27 (6): [PMID:6145801] [10.1021/jm00372a016]

Source

Source(1):

Scientific Literature

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