2-Hydroxy-2-(4-hydroxy-phenyl)-ethyl-ammonium

ID: ALA1160703

Chembl Id: CHEMBL1160703

Cas Number: 876-04-0

PubChem CID: 440266

Max Phase: Preclinical

Molecular Formula: C8H11NO2

Molecular Weight: 153.18

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): (+)-Octopamine HCl

Canonical SMILES:  NC[C@H](O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

Standard InChI Key:  QHGUCRYDKWKLMG-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA1160703

   4-[(1R)-2-amino-1-hydroxyethyl]phenol

2. Alternative Forms:

   

   ALA1160703

   Octopamine hydrochloride, (-)-

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 153.18

Molecular Weight (Monoisotopic): 153.0790

AlogP: 0.38

#Rotatable Bonds: 2

Polar Surface Area: 66.48

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: 8.98

CX LogP: -0.32

CX LogD: -1.56

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.58

Np Likeness Score: 0.89

References

1. Linschoten MR, Bultsma T, IJzerman AP, Timmerman H..  (1986)  Mapping the turkey erythrocyte beta receptor: a distance geometry approach.,  29  (2): [PMID:3005570] [10.1021/jm00152a017]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Heffernan MLR, Herman LW, Brown S, Jones PG, Shao L, Hewitt MC, Campbell JE, Dedic N, Hopkins SC, Koblan KS, Xie L..  (2022)  Ulotaront: A TAAR1 Agonist for the Treatment of Schizophrenia.,  13  (1.0): [PMID:35047111] [10.1021/acsmedchemlett.1c00527]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays