1-Benzyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol

ID: ALA298285

Chembl Id: CHEMBL298285

Cas Number: 14919-82-5

PubChem CID: 177511

Max Phase: Preclinical

Molecular Formula: C16H17NO2

Molecular Weight: 255.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc2c(cc1O)C(Cc1ccccc1)NCC2

Standard InChI:  InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2

Standard InChI Key:  GGGSEBXTKMTNBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA298285

   1-Benzyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline

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

Calculated Properties

Molecular Weight: 255.32

Molecular Weight (Monoisotopic): 255.1259

AlogP: 2.53

#Rotatable Bonds: 2

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: 8.58

CX LogP: 2.69

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: 1.20

References

1. Kawai H, Kotake Y, Ohta S..  (2000)  Inhibition of dopamine receptors by endogenous amines: binding to striatal receptors and pharmacological effects on locomotor activity.,  10  (15): [PMID:10937721] [10.1016/s0960-894x(00)00326-7]

2. Yang EL, Sun B, Huang ZY, Lin JG, Jiao B, Xiang L..  (2019)  Synthesis, Purification, and Selective β2-AR Agonist and Bronchodilatory Effects of Catecholic Tetrahydroisoquinolines from Portulaca oleracea.,  82  (11): [PMID:31625751] [10.1021/acs.jnatprod.9b00418]

Source

Source(1):

• Scientific Literature