ID: ALA3392271

Max Phase: Preclinical

Molecular Formula: C21H28N2O9

Molecular Weight: 344.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O.O=C(COc1ccccc1)NCCNCC(O)COc1ccccc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C19H24N2O4.C2H2O4.H2O/c22-16(14-24-17-7-3-1-4-8-17)13-20-11-12-21-19(23)15-25-18-9-5-2-6-10-18;3-1(4)2(5)6;/h1-10,16,20,22H,11-15H2,(H,21,23);(H,3,4)(H,5,6);1H2

Standard InChI Key:  VAAJLKZRDKOIRY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 344.41

Molecular Weight (Monoisotopic): 344.1736

AlogP: 1.21

#Rotatable Bonds: 11

Polar Surface Area: 79.82

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.79

CX LogP: 1.36

CX LogD: -0.04

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -0.89

References

1. Lare MS, Smith LH..  (1982)  Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols.,  25  (11): [PMID:6128420] [10.1021/jm00353a004]

Source

Source(1):

• Scientific Literature