ID: ALA3392272

Max Phase: Preclinical

Molecular Formula: C16H24N2O8

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H22N2O4.C2H2O4/c1-19-11-14(18)16-8-7-15-9-12(17)10-20-13-5-3-2-4-6-13;3-1(4)2(5)6/h2-6,12,15,17H,7-11H2,1H3,(H,16,18);(H,3,4)(H,5,6)

Standard InChI Key:  AGUTVSAKZTYAEB-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: 282.34

Molecular Weight (Monoisotopic): 282.1580

AlogP: -0.22

#Rotatable Bonds: 10

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: -0.33

CX LogD: -1.73

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -1.06

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