(2-Benzo[1,3]dioxol-5-yl-1-methyl-ethyl)-[2-(3,4-dihydroxy-phenyl)-2-hydroxy-ethyl]-ammonium

ID: ALA1160704

Chembl Id: CHEMBL1160704

PubChem CID: 44328922

Max Phase: Preclinical

Molecular Formula: C18H21NO5

Molecular Weight: 331.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Cc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/t11?,16-/m0/s1

Standard InChI Key:  LUMAEVHDZXIGEP-NBFOKTCDSA-N

Alternative Forms

1. Parent:

   

   ALA1160704

   4-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

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: 331.37

Molecular Weight (Monoisotopic): 331.1420

AlogP: 2.08

#Rotatable Bonds: 6

Polar Surface Area: 91.18

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 8.98

CX LogP: 1.48

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: 0.39

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]

Source

Source(1):

• Scientific Literature