6,7-Dihydroxy-1-(5-hydroxymethylfuran-2-yl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA4446822

Chembl Id: CHEMBL4446822

PubChem CID: 152676386

Max Phase: Preclinical

Molecular Formula: C14H15NO4

Molecular Weight: 261.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCc1ccc(C2NCCc3cc(O)c(O)cc32)o1

Standard InChI:  InChI=1S/C14H15NO4/c16-7-9-1-2-13(19-9)14-10-6-12(18)11(17)5-8(10)3-4-15-14/h1-2,5-6,14-18H,3-4,7H2

Standard InChI Key:  ZMPNNGOYXFMPMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446822

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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: 261.28

Molecular Weight (Monoisotopic): 261.1001

AlogP: 1.42

#Rotatable Bonds: 2

Polar Surface Area: 85.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 6.99

CX LogP: 0.96

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: 0.80

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