6,7-Dihydroxy-1-isobutyl-1,2,3,4-tetrahydroisoquinoline

ID: ALA4438390

Chembl Id: CHEMBL4438390

PubChem CID: 82021510

Max Phase: Preclinical

Molecular Formula: C13H19NO2

Molecular Weight: 221.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CC1NCCc2cc(O)c(O)cc21

Standard InChI:  InChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3

Standard InChI Key:  JTQIDIWFNQOTSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438390

   1-(2-Methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.30

Molecular Weight (Monoisotopic): 221.1416

AlogP: 2.33

#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: 9.57

CX Basic pKa: 8.64

CX LogP: 2.26

CX LogD: 1.23

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 1.50

References

1. 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